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Information card for entry 1540385
Preview
| Coordinates | 1540385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [NiCr][BF4] |
|---|---|
| Formula | C39 H60 B Cr F4 N4 Ni P3 |
| Calculated formula | C39 H60 B Cr F4 N4 Ni P3 |
| SMILES | [Ni]123[Cr]456[N](c7ccccc7N4C[P]3(C(C)C)C(C)C)(c3ccccc3N5C[P]1(C(C)C)C(C)C)c1ccccc1N6C[P]2(C(C)C)C(C)C.[B](F)(F)(F)[F-] |
| Title of publication | Configuring Bonds between First-Row Transition Metals. |
| Authors of publication | Eisenhart, Reed J.; Clouston, Laura J.; Lu, Connie C. |
| Journal of publication | Accounts of chemical research |
| Year of publication | 2015 |
| Journal volume | 48 |
| Journal issue | 11 |
| Pages of publication | 2885 - 2894 |
| a | 12.4121 ± 0.0008 Å |
| b | 12.4121 ± 0.0008 Å |
| c | 57.067 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7613.9 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0518 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1540385.cif |
| 170775 | 2015-12-06 | cif/ Updating files of 1540381, 1540382, 1540383, 1540384, 1540385, 1540386 Original log message: Adding full bibliography for 1540381--1540386.cif. |
1540385.cif |
| 169676 | 2015-10-23 | cif/ Adding structures of 1540382, 1540383, 1540384, 1540385, 1540386 via cif-deposit CGI script. |
1540385.cif |
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Users of the data should acknowledge the original authors of the
structural data.