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Information card for entry 2242428
Preview
| Coordinates | 2242428.cif |
|---|---|
| Structure factors | 2242428.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5,12-Dimethyl-1,4,8,11-tetraazacyclotetradecane)bis(phenylethynyl)cobalt(III) trifluoromethanesulfonate‒dichloromethane (2/1) |
|---|---|
| Formula | C59 H78 Cl2 Co2 F6 N8 O6 S2 |
| Calculated formula | C59 H78 Cl2 Co2 F6 N8 O6 S2 |
| Title of publication | Crystal structures of 5,12-dimethyl-1,4,8,11-tetraazacyclotetradecane cobalt(III) mono-phenylacetylide and bis-phenylacetylide |
| Authors of publication | Oxley, Benjamin M.; Mash, Brandon; Zeller, Matthias; Banziger, Susannah; Ren, Tong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| Pages of publication | 522 - 529 |
| a | 12.0263 ± 0.0007 Å |
| b | 12.3999 ± 0.0005 Å |
| c | 21.9164 ± 0.0014 Å |
| α | 90° |
| β | 105.326 ± 0.0014° |
| γ | 90° |
| Cell volume | 3152.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0721 |
| Weighted residual factors for all reflections included in the refinement | 0.0779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206944 (current) | 2018-03-14 | cif/ hkl/ Adding structures of 2242427, 2242428 via cif-deposit CGI script. |
2242428.cif 2242428.hkl |
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Users of the data should acknowledge the original authors of the
structural data.