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Information card for entry 2240044
Preview
| Coordinates | 2240044.cif |
|---|---|
| Structure factors | 2240044.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Triphenyl(vinyl)phosphonium tetraphenylborate |
|---|---|
| Formula | C45 H40 B P |
| Calculated formula | C45 H40 B P |
| SMILES | [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)/C=C/C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of triphenyl(vinyl)phosphonium tetraphenylborate |
| Authors of publication | Bradfield, Joseph L.; Braun, Richard A.; White, Frankie; Hendrich, Jeffrey M.; Sykora, Richard E.; Mirjafari, Arsalan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | o1143 |
| a | 9.2752 ± 0.0004 Å |
| b | 35.7838 ± 0.0015 Å |
| c | 10.9515 ± 0.0005 Å |
| α | 90° |
| β | 100.721 ± 0.004° |
| γ | 90° |
| Cell volume | 3571.4 ± 0.3 Å3 |
| Cell temperature | 180 ± 0.1 K |
| Ambient diffraction temperature | 180 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.088 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240044.cif 2240044.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240044.cif 2240044.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240044.cif 2240044.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240044.cif 2240044.hkl |
| 125052 | 2014-10-08 | cif/ hkl/ Adding structures of 2240044 via cif-deposit CGI script. |
2240044.cif 2240044.hkl |
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Users of the data should acknowledge the original authors of the
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