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Information card for entry 7212634
Preview
| Coordinates | 7212634.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H38 N6 P2 |
|---|---|
| Calculated formula | C52 H38 N6 P2 |
| SMILES | [C-](C#N)(C#N)C#N.[P+](Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[C-](C#N)(C#N)C#N |
| Title of publication | Hirshfeld surface analysis of phosphonium salts |
| Authors of publication | Ling, Irene; Alias, Yatimah; Sobolev, Alexandre N.; Raston, Colin L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 12 |
| Pages of publication | 4321 |
| a | 9.8685 ± 0.0002 Å |
| b | 14.9561 ± 0.0004 Å |
| c | 14.2387 ± 0.0004 Å |
| α | 90° |
| β | 97.885 ± 0.002° |
| γ | 90° |
| Cell volume | 2081.68 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.069 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0841 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212634.cif |
| 180457 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/26. |
7212634.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7212634.cif |
| 93180 | 2014-01-12 | cif/ Adding structures of 7212626, 7212627, 7212628, 7212629, 7212630, 7212631, 7212632, 7212633, 7212634, 7212635, 7212636 via cif-deposit CGI script. |
7212634.cif |
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Users of the data should acknowledge the original authors of the
structural data.