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Information card for entry 7041185
Preview
| Coordinates | 7041185.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H29 B F10 I P |
|---|---|
| Calculated formula | C33 H29 B F10 I P |
| SMILES | I[B](CC[P+](C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Indirect synthesis of a pair of formal methane activation products at a phosphane/borane frustrated Lewis pair. |
| Authors of publication | Frömel, Silke; Daniliuc, Constantin G.; Bannwarth, Christoph; Grimme, Stefan; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 48 |
| Pages of publication | 19230 - 19233 |
| a | 10.7065 ± 0.0002 Å |
| b | 11.5683 ± 0.0008 Å |
| c | 16.2976 ± 0.0005 Å |
| α | 87.146 ± 0.003° |
| β | 83.941 ± 0.002° |
| γ | 64.082 ± 0.004° |
| Cell volume | 1805.37 ± 0.15 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0357 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7041185.cif |
| 190128 | 2017-01-09 | cif/ Updating files of 7041185, 7041186, 7041187 Original log message: Adding full bibliography for 7041185--7041187.cif. |
7041185.cif |
| 188445 | 2016-11-15 | cif/ Adding structures of 7041185, 7041186, 7041187 via cif-deposit CGI script. |
7041185.cif |
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Users of the data should acknowledge the original authors of the
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