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Information card for entry 4103224
Preview
| Coordinates | 4103224.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H42 B N8 Nb |
|---|---|
| Calculated formula | C32 H42 B N8 Nb |
| SMILES | C1(=C(C)[Nb]2341([CH]1=[CH]2C1)([n]1c(C)cc(C)n1[BH](n1c(cc(C)[n]31)C)n1c(cc(C)[n]41)C)[n]1ccccc1)C.c1ccccn1 |
| Title of publication | C-H Bond Activation of Benzene by Unsaturated η2-Cyclopropene and η2-Benzyne Complexes of Niobium |
| Authors of publication | Cédric Boulho; Pascal Oulié; Laure Vendier; Michel Etienne; Véronique Pimienta; Abel Locati; Fabienne Bessac; Feliu Maseras; Dimitrios A. Pantazis; John E. McGrady |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 14239 - 14250 |
| a | 8.3166 ± 0.0008 Å |
| b | 10.244 ± 0.001 Å |
| c | 18.5583 ± 0.0017 Å |
| α | 93.377 ± 0.003° |
| β | 93.939 ± 0.004° |
| γ | 93.022 ± 0.004° |
| Cell volume | 1572 ± 0.3 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0982 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1344 |
| Weighted residual factors for all reflections included in the refinement | 0.1494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4103224.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103224.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103224.cif |
| 26182 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103224 via cif-deposit CGI script. |
4103224.cif |
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Users of the data should acknowledge the original authors of the
structural data.