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Information card for entry 4501590
Preview
| Coordinates | 4501590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H21 O4 P |
|---|---|
| Calculated formula | C9 H21 O4 P |
| SMILES | C(CCO)P(=O)(CCCO)CCCO |
| Title of publication | Tris(hydroxypropyl)phosphine Oxide: A Chiral Three-Dimensional Material with Nonlinear Optical Properties |
| Authors of publication | Durrell, Alec C.; Gray, Harry B.; Hazari, Nilay; Incarvito, Christopher D.; Liu, Jian; Yan, Elsa C. Y. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 1482 |
| a | 9.736 ± 0.004 Å |
| b | 9.736 ± 0.004 Å |
| c | 7.223 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 592.9 ± 0.4 Å3 |
| Cell temperature | 223.1 K |
| Number of distinct elements | 4 |
| Space group number | 173 |
| Hermann-Mauguin space group symbol | P 63 |
| Hall space group symbol | P 6c |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for all reflections included in the refinement | 0.0697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4501590.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
4501590.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501590.cif |
| 35979 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501590 via cif-deposit CGI script. |
4501590.cif |
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Users of the data should acknowledge the original authors of the
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