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Information card for entry 4089006
Preview
| Coordinates | 4089006.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H37 B F10 N O P |
|---|---|
| Calculated formula | C46 H37 B F10 N O P |
| SMILES | [P]1(=[N](O)[B](c2c1c1c(c(c2)c2ccccc2)CCCC1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Unsaturated Vicinal Frustrated Lewis Pair Formation by Electrocyclic Ring Closure and Their Reaction with Nitric Oxide |
| Authors of publication | Özgün, Thomas; Chen, Guo-Qiang; Daniliuc, Constantin G.; McQuilken, Alison C.; Warren, Timothy H.; Knitsch, Robert; Eckert, Hellmut; Kehr, Gerald; Erker, Gerhard |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 21 |
| Pages of publication | 3667 |
| a | 17.1332 ± 0.0002 Å |
| b | 14.0711 ± 0.0002 Å |
| c | 17.4447 ± 0.0003 Å |
| α | 90° |
| β | 106.398 ± 0.001° |
| γ | 90° |
| Cell volume | 4034.55 ± 0.1 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1073 |
| Residual factor for significantly intense reflections | 0.07 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.1434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4089006.cif |
| 237918 | 2019-11-24 | cif/ Adding structures of 4088994, 4088995, 4088996, 4088997, 4088998, 4088999, 4089000, 4089001, 4089002, 4089003, 4089004, 4089005, 4089006 via cif-deposit CGI script. |
4089006.cif |
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Users of the data should acknowledge the original authors of the
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