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Information card for entry 4122830
Preview
| Coordinates | 4122830.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | NiCl(C2Cl5)(CNArMes2)2 |
|---|---|
| Formula | C54 H54 Cl6 N2 Ni O0.5 |
| Calculated formula | C54 H54 Cl6 N2 Ni O0.5 |
| Title of publication | Direct Observation of β-Chloride Elimination from an Isolable β-Chloroalkyl Complex of Square-Planar Nickel. |
| Authors of publication | Carpenter, Alex E.; McNeece, Andrew J.; Barnett, Brandon R.; Estrada, Alexander L.; Mokhtarzadeh, Charles C.; Moore, Curtis E.; Rheingold, Arnold L.; Perrin, Charles L.; Figueroa, Joshua S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 44 |
| Pages of publication | 15481 - 15484 |
| a | 14.2134 ± 0.0005 Å |
| b | 22.5695 ± 0.0008 Å |
| c | 16.1066 ± 0.0006 Å |
| α | 90° |
| β | 95.976 ± 0.001° |
| γ | 90° |
| Cell volume | 5138.7 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| 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 | 0.0555 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4122830.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4122830.cif |
| 127041 | 2014-11-12 | cif/ Updating files of 4122830, 4122831, 4122832 Original log message: Adding full bibliography for 4122830--4122832.cif. |
4122830.cif |
| 125694 | 2014-10-22 | cif/ Adding structures of 4122830, 4122831, 4122832 via cif-deposit CGI script. |
4122830.cif |
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Users of the data should acknowledge the original authors of the
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