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Information card for entry 2214404
Preview
| Coordinates | 2214404.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Bis(dicyclohexylammonium 4-hydroxybenzoate) |
|---|---|
| Formula | C19 H29 N O3 |
| Calculated formula | C19 H29 N O3 |
| SMILES | O=C([O-])c1ccc(O)cc1.[NH2+](C1CCCCC1)C1CCCCC1 |
| Title of publication | Bis(dicyclohexylammonium 4-hydroxybenzoate) |
| Authors of publication | Zain, Sharifuddin Md.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 7 |
| Pages of publication | o3303 - 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 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201974 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/21 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2214404.cif |
| 176787 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21. |
2214404.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2214404.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2214404.cif |
| 20918 | 2011-06-16 | smi/2 A bunch of SMILES with atoms in special positions. A few minor fixes on some CIFs |
2214404.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2214404.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2214404.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2214404.cif |
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Users of the data should acknowledge the original authors of the
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