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Information card for entry 7214285
Preview
| Coordinates | 7214285.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | dicyclohexylammonium-1,1'-binaphthyl-2,2'-dicarboxylate methanol hydrate |
|---|---|
| Formula | C47 H66 N2 O6 |
| Calculated formula | C47 H66 N2 O6 |
| SMILES | O=C([O-])c1c(c2c(C(=O)[O-])ccc3c2cccc3)c2ccccc2cc1.[NH2+](C1CCCCC1)C1CCCCC1.[NH2+](C1CCCCC1)C1CCCCC1.OC.O |
| Title of publication | Salts of the scissor-shaped racemic host 1,1′-binaphthyl-2,2′-dicarboxylic acid with amines: structure and thermal stability |
| Authors of publication | Jacobs, Ayesha; Báthori, Nikoletta B.; Kabwit, Rodriguez Y.; Weber, Edwin |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 12 |
| Pages of publication | 2462 |
| a | 13.97 ± 0.003 Å |
| b | 19.964 ± 0.004 Å |
| c | 15.127 ± 0.003 Å |
| α | 90° |
| β | 97.88 ± 0.03° |
| γ | 90° |
| Cell volume | 4179 ± 1.5 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 | 0.0731 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.1259 |
| 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 |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214285.cif |
| 180473 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/42. |
7214285.cif |
| 108279 | 2014-03-30 | cif/ Adding structures of 7214281, 7214282, 7214283, 7214284, 7214285 via cif-deposit CGI script. |
7214285.cif |
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Users of the data should acknowledge the original authors of the
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