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Information card for entry 4505089
Preview
| Coordinates | 4505089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Ethylammonium Cyclohexane-3cis,5cis-dicarboxylic acid-1-carboxylate |
|---|---|
| Formula | C11 H19 N O6 |
| Calculated formula | C11 H19 N O6 |
| SMILES | O=C(O)C1CC(C(=O)[O-])CC(C(=O)O)C1.[NH3+]CC |
| Title of publication | Equivalence of NH4+, NH2NH3+, and OHNH3+in Directing the Noncentrosymmetric Diamondoid Network of O−H···O-Hydrogen Bonds in Dihydrogen Cyclohexane Tricarboxylate |
| Authors of publication | Bhogala, Balakrishna R.; Vishweshwar, Peddy; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | 1271 |
| a | 7.6682 ± 0.0009 Å |
| b | 8.4743 ± 0.001 Å |
| c | 9.5164 ± 0.0012 Å |
| α | 91.741 ± 0.002° |
| β | 94.436 ± 0.002° |
| γ | 97.239 ± 0.002° |
| Cell volume | 611.13 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0444 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179585 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/50. |
4505089.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505089.cif |
| 50156 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4505089 via cif-deposit CGI script. |
4505089.cif |
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Users of the data should acknowledge the original authors of the
structural data.