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Information card for entry 7110836
Preview
Coordinates | 7110836.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | tris-dicyclohexyammoniumtrimesate methanol-acetone clathrate |
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Formula | C45 H75 N3 O6 |
Calculated formula | C45 H75 N3 O6 |
SMILES | O=C([O-])c1cc(cc(c1)C(=O)[O-])C(=O)[O-].[NH2+](C1CCCCC1)C1CCCCC1.[NH2+](C1CCCCC1)C1CCCCC1.[NH2+](C1CCCCC1)C1CCCCC1 |
Title of publication | Low-density hydrogen-bonded networks in crystals and at the air/water interface |
Authors of publication | Plaut, David J.; Lund, Kristian M.; Ward, Michael D. |
Journal of publication | Chemical Communications |
Year of publication | 2000 |
Journal issue | 9 |
Pages of publication | 769 |
a | 16.9805 ± 0.0003 Å |
b | 19.5242 ± 0.0004 Å |
c | 20.0428 ± 0.0004 Å |
α | 116.268 ± 0.001° |
β | 111.491 ± 0.001° |
γ | 95.189 ± 0.001° |
Cell volume | 5284.2 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0747 |
Residual factor for significantly intense reflections | 0.0563 |
Weighted residual factors for all reflections | 0.1478 |
Weighted residual factors for significantly intense reflections | 0.1379 |
Goodness-of-fit parameter for all reflections | 1.061 |
Goodness-of-fit parameter for significantly intense reflections | 1.153 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7110836.html
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