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Information card for entry 7044957
Preview
| Coordinates | 7044957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H43 Br F6 N2 Ni O P2 |
|---|---|
| Calculated formula | C41 H43 Br F6 N2 Ni O P2 |
| SMILES | Br[Ni](=C1N(CCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Mono- and dinuclear Ni(i) products formed upon bromide abstraction from the Ni(i) ring-expanded NHC complex [Ni(6-Mes)(PPh<sub>3</sub>)Br]. |
| Authors of publication | Blackaby, William J. M.; Sabater, Sara; Poulten, Rebecca C.; Page, Michael J.; Folli, Andrea; Krewald, Vera; Mahon, Mary F.; Murphy, Damien M.; Richards, Emma; Whittlesey, Michael K. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 3 |
| Pages of publication | 769 - 782 |
| a | 12.121 ± 0.0001 Å |
| b | 13.645 ± 0.0002 Å |
| c | 24.695 ± 0.0004 Å |
| α | 90° |
| β | 102.287 ± 0.001° |
| γ | 90° |
| Cell volume | 3990.78 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150.15 K |
| Number of distinct elements | 8 |
| 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 | 0.0553 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 230072 (current) | 2019-11-17 | cif/ Updating files of 7044955, 7044956, 7044957, 7044958, 7044959, 7044960, 7044961, 7044962, 7044963, 7044964, 7044965 Original log message: Adding full bibliography for 7044955--7044965.cif. |
7044957.cif |
| 204015 | 2017-12-06 | cif/ Adding structures of 7044955, 7044956, 7044957, 7044958, 7044959, 7044960, 7044961, 7044962, 7044963, 7044964, 7044965 via cif-deposit CGI script. |
7044957.cif |
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