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Information card for entry 4121274
Preview
| Coordinates | 4121274.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H32 B F10 O P |
|---|---|
| Calculated formula | C38 H32 B F10 O P |
| SMILES | [P+]1([C@H]2[C@H]3CC[C@@H]([C@@H]2[B](C1=O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C3)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[P+]1([C@@H]2[C@@H]3CC[C@H]([C@H]2[B](C1=O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C3)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Carbonylation Reactions of Intramolecular Vicinal Frustrated Phosphane/Borane Lewis Pairs |
| Authors of publication | Muhammad Sajid; Arunlibertsen Lawzer; Weishi Dong; Christoph Rosorius; Wolfram Sander; Birgitta Schirmer; Stefan Grimme; Constantin G. Daniliuc; Gerald Kehr; Gerhard Erker |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 18567 - 18574 |
| a | 16.4396 ± 0.0003 Å |
| b | 17.2702 ± 0.0003 Å |
| c | 23.2971 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6614.4 ± 0.2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0418 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4121274.cif |
| 179014 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/12. |
4121274.cif |
| 107464 | 2014-03-19 | cif/ Adding structures of 4121274 via cif-deposit CGI script. |
4121274.cif |
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Users of the data should acknowledge the original authors of the
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