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Information card for entry 4313599
Preview
| Coordinates | 4313599.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H24 Br O3 P |
|---|---|
| Calculated formula | C26 H24 Br O3 P |
| SMILES | [P+](c1ccccc1C(=O)O)(c1ccccc1)(c1ccccc1)Cc1ccccc1.[Br-].O |
| Title of publication | Influence of Hydrogen Bonding in Competition with Lattice Interactions on Carbonyl Coordination at Phosphorus. Implications for Phosphoryl Transfer Activated States1 |
| Authors of publication | A. Chandrasekaran; Natalya V. Timosheva; Roberta O. Day; Robert R. Holmes |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 3285 - 3292 |
| a | 10.2857 ± 0.0002 Å |
| b | 18.7793 ± 0.0003 Å |
| c | 12.5922 ± 0.0002 Å |
| α | 90° |
| β | 101.423 ± 0.0007° |
| γ | 90° |
| Cell volume | 2384.11 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0491 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4313599.cif |
| 179196 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/35. |
4313599.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313599.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313599.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4313599.cif |
| 6668 | 2011-01-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4313599 via cif-deposit CGI script. |
4313599.cif |
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