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Information card for entry 4339642
Preview
| Coordinates | 4339642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H36 N O2 P S |
|---|---|
| Calculated formula | C25 H36 N O2 P S |
| SMILES | P1(=S)(Oc2c(cc(cc2Cc2cc(cc(c2O1)C(C)(C)C)C)C)C(C)(C)C)N(C)C |
| Title of publication | Molecularly nonstoichiometric crystals in phosphorus compounds. |
| Authors of publication | Chakravarty, Manab; Suresh, R. Rama; Swamy, K. C. Kumara |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 23 |
| Pages of publication | 9819 - 9826 |
| a | 10.457 ± 0.0006 Å |
| b | 13.3059 ± 0.0008 Å |
| c | 18.1144 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2520.4 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0363 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4339642.cif |
| 179499 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/96. |
4339642.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 {}' |
4339642.cif |
| 117445 | 2014-06-15 | cif/ Adding structures of 4339638, 4339639, 4339640, 4339641, 4339642, 4339643, 4339644, 4339645, 4339646, 4339647, 4339648 via cif-deposit CGI script. |
4339642.cif |
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Users of the data should acknowledge the original authors of the
structural data.