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Information card for entry 7700731
Preview
| Coordinates | 7700731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H52 F3 N3 Ni O3 P2 S |
|---|---|
| Calculated formula | C28 H52 F3 N3 Ni O3 P2 S |
| Title of publication | Interrogating the steric outcome during H<sub>2</sub> heterolysis: in-plane steric effects in the regioselective protonation of the PN<sup>3</sup>P-pincer ligand. |
| Authors of publication | Yao, Changguang; Zhang, Tonghuan; Zhou, Chunhui; Huang, Kuo-Wei |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2019 |
| Journal volume | 48 |
| Journal issue | 34 |
| Pages of publication | 12817 - 12821 |
| a | 8.583 ± 0.003 Å |
| b | 17.582 ± 0.006 Å |
| c | 23.182 ± 0.008 Å |
| α | 97.043 ± 0.011° |
| β | 90.899 ± 0.011° |
| γ | 91.22 ± 0.011° |
| Cell volume | 3471 ± 2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0566 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1102 |
| Weighted residual factors for all reflections included in the refinement | 0.1198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7700731.cif |
| 224527 | 2019-11-08 | cif/ Updating files of 7700730, 7700731, 7700732, 7700733, 7700734, 7700735, 7700736 Original log message: Adding full bibliography for 7700730--7700736.cif. |
7700731.cif |
| 217412 | 2019-08-06 | cif/ Adding structures of 7700730, 7700731, 7700732, 7700733, 7700734, 7700735, 7700736 via cif-deposit CGI script. |
7700731.cif |
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Users of the data should acknowledge the original authors of the
structural data.