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Information card for entry 2108794
Preview
| Coordinates | 2108794.cif |
|---|---|
| Structure factors | 2108794.hkl |
| Original IUCr paper | HTML |
| Formula | C12 H14 Cu N5 O3 S |
|---|---|
| Calculated formula | C11.9985 H14 Cu N5 O3 S |
| Title of publication | Crystal structure and enantiomeric layer disorder of a copper(I) nitrate π-coordination compound |
| Authors of publication | Kowalska, Dorota A.; Kinzhybalo, Vasyl; Slyvka, Yuriy I.; Wołcyrz, Marek |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| a | 7.905 ± 0.002 Å |
| b | 12.723 ± 0.003 Å |
| c | 14.678 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1476.2 ± 0.7 Å3 |
| Cell temperature | 99.98 ± 0.13 K |
| Ambient diffraction temperature | 99.98 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0665 |
| Weighted residual factors for all reflections included in the refinement | 0.0687 |
| Goodness-of-fit parameter for significantly intense reflections | 1.76 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.64 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 263113 (current) | 2021-03-18 | cif/ hkl/ Adding structures of 2108794 via cif-deposit CGI script. |
2108794.cif 2108794.hkl |
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Users of the data should acknowledge the original authors of the
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