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Information card for entry 1512956
Preview
Coordinates | 1512956.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H13 N O3 S Ti |
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Calculated formula | C17 H13 N O3 S Ti |
SMILES | [Ti]123456789%10(OC(=O)c%11[n]2c(ccc%11)C(=S)O1)([cH]1[cH]6[cH]5[cH]4[cH]31)[cH]1[cH]%10[cH]9[cH]8[cH]71 |
Title of publication | Studies of titanocene and zirconocene pyridine-2,6-bis-thiocarboxylates exhibiting partial desulfurization |
Authors of publication | Suryabhan Singh; Subrato Bhattacharya |
Journal of publication | Inorganica Chimica Acta |
Year of publication | 2013 |
Journal volume | 395 |
Pages of publication | 230 - 236 |
a | 10.4723 ± 0.0008 Å |
b | 12.2097 ± 0.0006 Å |
c | 24.1589 ± 0.0015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3089 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 64 |
Hermann-Mauguin space group symbol | C m c a |
Hall space group symbol | -C 2ac 2 |
Residual factor for all reflections | 0.0931 |
Residual factor for significantly intense reflections | 0.064 |
Weighted residual factors for significantly intense reflections | 0.1635 |
Weighted residual factors for all reflections included in the refinement | 0.1807 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.854 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1512956.html
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