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Information card for entry 4322079
Preview
| Coordinates | 4322079.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H25 B8 Fe N |
|---|---|
| Calculated formula | C12 H25 B8 Fe N |
| SMILES | [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[CH]123[BH]495[BH]5%101[BH]1%112[BH]263[BH]36%11[C]%11%101([BH]195[CH]574[BH]823[BH]6%1115)NC(C)(C)C |
| Title of publication | A Series of the Twelve-Vertex Ferratricarbollides [2-(η^5^-C~5~H~5~)-9-X-closo-2,1,7,9-FeC~3~B~8~H~10~] where X = H~2~N, MeHN,Me~2~N,Bu^t^HN, and Bu^t^(Me)N. A Highly Stable Metallatricarbaborane System with Amine Functions in the Para Position to the Metal Center |
| Authors of publication | Josef Holub; Bohumír Grüner; Ivana Císařová; Jiří Fusek; Zbyněk Plzák; Francesc Teixidor; Clara Viñas; Bohumil Štíbr |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1999 |
| Journal volume | 38 |
| Pages of publication | 2775 - 2780 |
| a | 8.8353 ± 0.0004 Å |
| b | 16.728 ± 0.001 Å |
| c | 12.2105 ± 0.0009 Å |
| α | 90° |
| β | 112.543 ± 0.004° |
| γ | 90° |
| Cell volume | 1666.78 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0369 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.0872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179323 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/20. |
4322079.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4322079.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4322079.cif |
| 20328 | 2011-06-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4322079 via cif-deposit CGI script. |
4322079.cif |
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