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Information card for entry 4063982
Preview
Coordinates | 4063982.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H32 S2 Ti |
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Calculated formula | C20 H32 S2 Ti |
SMILES | [Ti]12345678(S)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)S |
Title of publication | Reactions of Hydrogen Sulfide with Singly and Doubly Tucked-in Titanocenes |
Authors of publication | Pinkas, Jiří; Císařová, Ivana; Horáček, Michal; Kubišta, Jiří; Mach, Karel |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 5 |
Pages of publication | 1034 |
a | 8.211 ± 0.0002 Å |
b | 16.0565 ± 0.0003 Å |
c | 14.8613 ± 0.0002 Å |
α | 90° |
β | 92.0723 ± 0.0011° |
γ | 90° |
Cell volume | 1958.03 ± 0.07 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0395 |
Residual factor for significantly intense reflections | 0.0322 |
Weighted residual factors for significantly intense reflections | 0.0921 |
Weighted residual factors for all reflections included in the refinement | 0.0971 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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