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Information card for entry 4505091
Preview
| Coordinates | 4505091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Hydroxylammonium Cyclohexane-3cis,5cis-dicarboxylic acid-1-carboxylate |
|---|---|
| Formula | C9 H15 N O7 |
| Calculated formula | C9 H15 N O7 |
| SMILES | O=C([O-])C1CC(CC(C1)C(=O)O)C(=O)O.O[NH3+] |
| 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 | 5.0737 ± 0.0014 Å |
| b | 18.203 ± 0.005 Å |
| c | 11.742 ± 0.003 Å |
| α | 90° |
| β | 93.275 ± 0.004° |
| γ | 90° |
| Cell volume | 1082.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
4505091.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505091.cif |
| 50158 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4505091 via cif-deposit CGI script. |
4505091.cif |
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Users of the data should acknowledge the original authors of the
structural data.