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Information card for entry 2238963
Preview
| Coordinates | 2238963.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | dicyclohexylammonium 4-hydroxybenzoate |
|---|---|
| Formula | C19 H29 N O3 |
| Calculated formula | C19 H29 N O3 |
| SMILES | C1CCC(CC1)[NH2+]C1CCCCC1.[O-]C(=O)c1ccc(cc1)O |
| Title of publication | Bis(dicyclohexylammonium 4-hydroxybenzoate) |
| Authors of publication | Zain, Sharifuddin Md.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E Structure Reports Online |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 7 |
| Pages of publication | o3303 |
| a | 9.4779 ± 0.0002 Å |
| b | 11.065 ± 0.0003 Å |
| c | 17.5816 ± 0.0004 Å |
| α | 90° |
| β | 95.431 ± 0.001° |
| γ | 90° |
| Cell volume | 1835.56 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.061 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.122 |
| Weighted residual factors for all reflections included in the refinement | 0.135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 2214404 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287519 (current) | 2023-11-10 | cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46 |
2238963.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238963.cif |
| 129076 | 2014-12-26 | Fixing formulae and Z values for several entries |
2238963.cif |
| 99292 | 2014-01-30 | cif/ Adding structures of 2238963 via cif-deposit CGI script. |
2238963.cif |
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