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Information card for entry 2240844
Preview
| Coordinates | 2240844.cif |
|---|---|
| Structure factors | 2240844.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Cyclopentadienyl-1,7-dicarba-2-cobalta-<i>closo</i>-dodecaborane(11) |
|---|---|
| Formula | C7 H16 B9 Co |
| Calculated formula | C7 H16 B9 Co |
| SMILES | [CH]1234[Co]56789%10%11([BH]%12%131[BH]1%142[BH]2%153[BH]345[BH]45%15[BH]%15%142[BH]2%131[CH]16%12[BH]734[BH]5%1521)[cH]1[cH]8[cH]9[cH]%10[cH]%111 |
| Title of publication | Crystal structure of a second polymorph of 2-cyclopentadienyl-1,7-dicarba-2-cobalta-<i>closo</i>-dodecaborane(11) |
| Authors of publication | Man, Wing Y.; Rosair, Georgina M.; Welch, Alan J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | m141 - m142 |
| a | 12.4903 ± 0.0011 Å |
| b | 8.7207 ± 0.0007 Å |
| c | 12.7392 ± 0.0012 Å |
| α | 90° |
| β | 116.123 ± 0.004° |
| γ | 90° |
| Cell volume | 1245.86 ± 0.19 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 4 |
| 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 | 0.0296 |
| Residual factor for significantly intense reflections | 0.0222 |
| Weighted residual factors for significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections included in the refinement | 0.0578 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240844.cif 2240844.hkl |
| 139438 | 2015-06-20 | cif/ hkl/ Adding structures of 2240844 via cif-deposit CGI script. |
2240844.cif 2240844.hkl |
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Users of the data should acknowledge the original authors of the
structural data.