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Information card for entry 2108135
Preview
Coordinates | 2108135.cif |
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Structure factors | 2108135.hkl |
Original paper (by DOI) | HTML |
Formula | C18 H12 Cu N6 S4 |
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Calculated formula | C18 H12 Cu N6 S4 |
SMILES | [Cu]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[nH+]1ccccc1.[nH+]1ccccc1 |
Title of publication | Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand |
Authors of publication | Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | 4 |
Pages of publication | 634 - 642 |
a | 7.5458 ± 0.0003 Å |
b | 9.0111 ± 0.0007 Å |
c | 9.2574 ± 0.0003 Å |
α | 115.334 ± 0.004° |
β | 95.223 ± 0.004° |
γ | 108.563 ± 0.004° |
Cell volume | 520.01 ± 0.06 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.026 |
Residual factor for significantly intense reflections | 0.0222 |
Weighted residual factors for significantly intense reflections | 0.0658 |
Weighted residual factors for all reflections included in the refinement | 0.0675 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
199401 (current) | 2017-07-29 | cif/ hkl/ Adding structures of 2108133, 2108134, 2108135, 2108136, 2108137, 2108138 via cif-deposit CGI script. |
2108135.cif 2108135.hkl |
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Users of the data should acknowledge the original authors of the
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