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Information card for entry 8102792
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| Coordinates | 8102792.cif |
|---|---|
| External links | PubChem |
| Chemical name | bis[2-(3,5-dimethylpyrazol-1-yl)ethyl]ether diisothiocyanatocopper(II), [Cu(C~14~H~22~N~4~O)(NCS)~2~] |
|---|---|
| Formula | C16 H22 Cu N6 O S2 |
| Calculated formula | C16 H22 Cu N6 O S2 |
| Title of publication | Crystal structure of bis[2-(3,5-dimethylpyrazol-1-yl)ethyl]ether-diisothiocyanatocopper(II), Cu(C14H22N4O)(NCS)2 |
| Authors of publication | Feng Gao; Xiang-Fei Zhang; Chang-Sheng Yao; Zai-Sheng Lu; De-Zhong Niu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 3 |
| Pages of publication | 429 |
| a | 19.886 ± 0.004 Å |
| b | 11.198 ± 0.002 Å |
| c | 9.7465 ± 0.0019 Å |
| α | 90° |
| β | 108.57 ± 0.03° |
| γ | 90° |
| Cell volume | 2057.4 ± 0.8 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102792.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102792.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102792.cif |
| 13531 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102792 via cif-deposit CGI script. |
8102792.cif |
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Users of the data should acknowledge the original authors of the
structural data.