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Information card for entry 1506876
Preview
| Coordinates | 1506876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36.5 H43 Cl4 O4 P |
|---|---|
| Calculated formula | C36.5 H43 Cl4 O4 P |
| SMILES | P12(Oc3c(Cc4c(O1)c(cc(c4)C)C(C)(C)C)cc(cc3C(C)(C)C)C)(Oc1c(O2)c(Cl)c(Cl)c(Cl)c1Cl)C(C)(C)C.c1(ccccc1)C |
| Title of publication | Does a sterically bulky group occupy the equatorial site in trigonal bipyramidal phosphorus? |
| Authors of publication | Kommana, Praveen; Satish Kumar, N.; Vittal, Jagadese J.; Jayasree, E. G.; Jemmis, E. D.; Kumara Swamy, K. C. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 145 - 148 |
| a | 9.5164 ± 0.0007 Å |
| b | 10.9825 ± 0.0009 Å |
| c | 17.8763 ± 0.0014 Å |
| α | 84.208 ± 0.002° |
| β | 81.966 ± 0.002° |
| γ | 82.869 ± 0.002° |
| Cell volume | 1829 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506876.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506876.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 {}' |
1506876.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506876.cif |
| 51513 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506875, 1506876 via cif-deposit CGI script. |
1506876.cif |
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Users of the data should acknowledge the original authors of the
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