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Information card for entry 2242809
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| Coordinates | 2242809.cif |
|---|---|
| Structure factors | 2242809.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1'-Aminocobaltocenium-1-carboxylic acid chloride monohydrate |
|---|---|
| Formula | C11 H13 Cl Co N O3 |
| Calculated formula | C11 H13 Cl Co N O3 |
| SMILES | [Co]12345678([c]9([cH]4[cH]3[cH]2[cH]19)N)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)O.[Cl-].O |
| Title of publication | Crystal structures of 1'-aminocobaltocenium-1-carboxylic acid chloride monohydrate and of its azo dye 1'-[2-(1-amino-2,6-dimethylphenyl)diazen-1-yl]cobaltocenium-1-carboxylic acid hexafluoridophosphate monohydrate |
| Authors of publication | Jochriem, Markus; Wurst, Klaus; Kopacka, Holger; Bildstein, Benno |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 208 - 213 |
| a | 14.7269 ± 0.0005 Å |
| b | 6.7024 ± 0.0003 Å |
| c | 11.7607 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1160.85 ± 0.08 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0206 |
| Residual factor for significantly intense reflections | 0.0195 |
| Weighted residual factors for significantly intense reflections | 0.0455 |
| Weighted residual factors for all reflections included in the refinement | 0.0459 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213107 (current) | 2019-01-16 | cif/ hkl/ Adding structures of 2242809, 2242810 via cif-deposit CGI script. |
2242809.cif 2242809.hkl |
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Users of the data should acknowledge the original authors of the
structural data.