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Information card for entry 4504651
Preview
| Coordinates | 4504651.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Ammonium Cyclohexane-3cis,5cis-dicarboxylic acid-1-carboxylate - 18-Crown-6 - Hydrate |
|---|---|
| Formula | C21 H41 N O13 |
| Calculated formula | C21 H41 N O13 |
| SMILES | O1CCOCCOCCOCCOCCOCC1.[NH4+].[O-]C(=O)C1CC(CC(C(=O)O)C1)C(=O)O.O |
| Title of publication | Influence of the Ammonium Cation and 18-Crown-6 Guest on the Supramolecular Networks of 1,3,5-Cyclohexanetricarboxylic Acid |
| Authors of publication | Bhogala, Balakrishna R.; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 32 - 35 |
| a | 25.4695 ± 0.0014 Å |
| b | 20.8784 ± 0.0012 Å |
| c | 9.6872 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5151.3 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.0981 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256863 (current) | 2020-09-30 | cif/4/ Updated the moiety chemical formula to make it consistent with the summary chemical formula in entry 4504651. |
4504651.cif |
| 211127 | 2018-09-23 | cif/4/ Updating bibliography in entries 4504651-4504653, 4511531. Marking entry 4511531 as a duplicate of entry 4504651. |
4504651.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4504651.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504651.cif |
| 102833 | 2014-02-24 | cif/4 Fixing several formula and Z values. |
4504651.cif |
| 47455 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504651 via cif-deposit CGI script. |
4504651.cif |
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