H atoms
Automated extraction of single H atoms with STM: tip state dependency
... single H atoms is best achieved for row-resolving tip imaging states and low bias ...of H extraction by either minimizing / excluding noise in fl uences or improving the step detection ...
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Redetermination of 1,3,6,8 tetraazatricyclo[4 4 1 13,8]dodecane
... hydrogen atoms is rather strange (Fig. 1). Both H atoms bonded to C1 almost lie in a common plane with the two N atoms attached to C1 ...
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3 Methyl 5 [(S) 2 methylbutyl] 4 [2 (difluoromethoxy)phenyl] 2,6 dimethyl 1,4 dihydropyridine 3,5 dicarboxylate
... remained. H atoms of the NÐH moieties were located in a difference Fourier map and their coordinates and isotropic displacement para- meters were ...other H atoms were included at calculated ...
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1,4 Diazoniabicyclo[2 2 2]octane triaquatrichloronickelate(II) chloride monohydrate
... H atoms attached to O atoms were located from difference maps and treated as riding in their as-found ...locations. H atoms attached to C and N atoms were placed in idealized ...
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Bis{4 [(Z) N′ (4 hydroxybenzylidene)hydrazino] 8 (trifluoromethyl)quinolinium} sulfate dihydrate
... hydrogen atoms (H1A, H1B, H1C, H1D) and the amine hydrogen atoms (H1AA, H2AB, H1BA, H2BB, H1CA, H2CB, H1DA, H2DB) were located in a difference Fourier map and refined using the riding model with O—H ...
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(R/S) 3 (3 Methyl 2 butylamino) 4H pyrido[4,3 e] 1,2,4 thiadiazine 1,1 dioxide monohydrate
... All H atoms (with the exception of the nitrogen-bound atoms H4 and H11, and the water H atoms H31 and H32) were included in the re®nement as riding, with isotropic displacement ...
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3 Hydroxy 1 (2 hydroxy 3,4 dimethoxyphenyl) 2 methylpropanone
... hydroxyl H atoms were located from an electron-density map and freely ...Other H atoms were added at calculated positions and refined using a riding ...non-H atoms; H ...
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Pyrrolidinium chloride
... The title compound was obtained as a decomposition product. The organic salt is composed of the pyrrolidinium cation and a chloride anion (Fig. 1). The crystal packing is shown in Fig. 2. In the crystal, both H ...
7
6,6 Dimethyl 2 (1 methylethenyl) 3,4,5 tris(1 methylethylidene) 1 (2 methylpropen 1 yl)cyclohexane
... Compound (3) crystallizes with two independent but very similar molecules in the asymmetric unit (Fig. 1); a least- squares ®t of all non-H atoms (Fig. 2) gives an r.m.s. deviation of only 0.04 AÊ. For this ...
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7 Acetoxy 4 (1 chloroethyl)coumarin
... 1986). H atoms were added at calculated positions and re®ned using a riding ...non-H atoms; H atoms were given isotropic displacement parameters equal to ...methyl H ...
7
Octaaquatetrakis(μ2 2,6 diformyl 4 methylphenolato)tetra μ3 hydroxo tetraneodymium(III) trifluoromethanesulfonate butanol disolvate tetrahydrate
... All H atoms bonded to C atoms were placed in calculated posi- tions, with C—H distances of 0.95 or 0.98 A ˚ (methyl), and were included in the refinement in the riding-model approximation, ...
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Ethyl 2 ({6 amino 2 (benzylsulfanyl) 5 [2 (ethoxycarbonyl)prop 2 enyl]pyrimidin 4 yloxy}methyl)acrylate
... methylene H atoms of this group were found in a difference synthesis and then constrained to ride on the parent C ...amine H atoms were refined freely, but all other H atoms were ...
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1 Ethyl 4 hydroxy 2 oxo 1,2 dihydroquinoline 3 carboxylic acid
... the H atoms of the hydroxy and carboxy groups, which were located in a difference ...non-H atoms of this molecule with the exception of the atom C12 lie in one ...
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5 (But 3 enyl)pyridinium 2 carboxylate–5 butylpyridine 2 carboxylic acid (1/1), a co crystal from Fusarium moniliforme
... primed atoms were set equal to those of the unprimed ...the atoms along the chain were further restrained to have similar displacement ...The H atoms were positioned geometrically (C—H ...
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Dimethyl N,N′ (4 methyl m phenylene)dicarbamate
... The molecular structure of (I) is shown in Fig. 1. The crystal packing projected on to the bc face is shown in Fig. 2. There are two kinds of intermolecular N—H O hydrogen bonds (Table 1). The N1—H1A O3 and N2—H2A ...
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Crystal structures of a novel NNN pincer ligand and its dinuclear titanium(IV) alkoxide pincer complex
... metal atoms being bridged by an LiBr entity [the Br atoms are disordered and refined in two positions with their site occupation factors refining to ...O atoms (Li having a tetrahedral coordination ...
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[6a,16b] cis 7,7 Dimethyl 6,6a,7,16b tetrahydrochromeno[4′,3′:3,4]pyrano[3,2 c] α naphthocoumarin
... The title molecule (Fig. 1) consists of three benzene rings (A, B and F), one pyran ring (C) and two dihydropyran rings (D and E). The molecule contains two planar regions, one comprising atoms in rings A, B, C ...
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Bis[2 (1H benzimidazol 2 yl)acetato κ2N3,O]bis(ethanol κO)nickel(II)
... ion is situated on an inversion center and is coordinated by two N and two O atoms from two 2-(1H-benzimidazol-2- yl)acetate (L) ligands and by two O atoms from two ethanol ligands in a distorted octahedral ...
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Diaquabis(1H imidazole 4 carboxylato κ2N3,O4)manganese(II)
... ion is located on a twofold rotation axis and displays a distorted octahedral coordination environment, defined by two N,O- bidentate 1H-imidazole-4-carboxylate ligands in the equa- torial plane and two water molecules ...
6
tert Butyl imidazole 1 carboxylate
... connected by weak C—H O contacts with H O distances of 2.30 A ˚ , resulting in the formation of chains along [100]. According to graph-set analysis, the unitary descriptor of these chains is C(5). In ...
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