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Information card for entry 2242662
Preview
| Coordinates | 2242662.cif |
|---|---|
| Structure factors | 2242662.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>trans</i>-Bis(ethylenediamine)(isothiocyanato)nitritocobalt(III) chloride monohydrate |
|---|---|
| Formula | C5 H18 Cl Co N6 O3 S |
| Calculated formula | C5 H18 Cl Co N6 O3 S |
| SMILES | [Co]12(N(=O)=O)(N=C=S)([NH2]CC[NH2]1)[NH2]CC[NH2]2.[Cl-].O |
| Title of publication | Investigation of solid-state photochemical nitro‒nitrito linkage isomerization: crystal structures of <i>trans</i>-bis(ethylenediamine)(isothiocyanato)nitritocobalt(III) salts: thiocyanate, chloride monohydrate, and perchlorate‒thiocyanate(0.75/0.25) |
| Authors of publication | Ohba, Shigeru; Tsuchimoto, Masanobu; Kurachi, Saeko |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 10 |
| Pages of publication | 1526 - 1531 |
| a | 8.9059 ± 0.0004 Å |
| b | 12.3302 ± 0.0005 Å |
| c | 12.2915 ± 0.0005 Å |
| α | 90° |
| β | 92.295 ± 0.002° |
| γ | 90° |
| Cell volume | 1348.67 ± 0.1 Å3 |
| Cell temperature | 301 K |
| Ambient diffraction temperature | 301 K |
| Number of distinct elements | 7 |
| 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 | 0.0384 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0989 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211234 (current) | 2018-09-29 | cif/ hkl/ Adding structures of 2242661, 2242662, 2242663 via cif-deposit CGI script. |
2242662.cif 2242662.hkl |
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Users of the data should acknowledge the original authors of the
structural data.