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Information card for entry 4107483
Preview
| Coordinates | 4107483.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-Adamantylimido-phenyltris(1-mesitylimidazol-2-ylidene)boratoiron(iv) tetraphenylborate. |
|---|---|
| Formula | C76 H79 B2 Fe N7 |
| Calculated formula | C76 H79 B2 Fe N7 |
| SMILES | [Fe]12(=C3N(C=CN3c3c(cc(cc3C)C)C)[B](N3C=1N(cc3)c1c(cc(cc1C)C)C)(N1C=2N(cc1)c1c(cc(cc1C)C)C)c1ccccc1)=NC12CC3CC(C1)CC(C2)C3.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Thermodynamics of Hydrogen Atom Transfer to a High-Valent Iron Imido Complex |
| Authors of publication | Ismael Nieto; Feizhi Ding; Ranko P. Bontchev; Haobin Wang; Jeremy M. Smith |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 2716 - 2717 |
| a | 22.1839 ± 0.0007 Å |
| b | 14.0327 ± 0.0004 Å |
| c | 23.1256 ± 0.0007 Å |
| α | 90° |
| β | 114.901 ± 0.002° |
| γ | 90° |
| Cell volume | 6529.8 ± 0.4 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0655 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1337 |
| Weighted residual factors for all reflections included in the refinement | 0.1539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.163 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178820 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/74. |
4107483.cif |
| 174394 | 2016-01-12 | cif/4 Fixing some Z values and formulae |
4107483.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107483.cif |
| 55167 | 2012-05-03 | cif/ Adding structures of 4107483 via cif-deposit CGI script. |
4107483.cif |
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