Information card for entry 7110835

Structure parameters

• Common name: tris-dicyclohexyammoniumtrimesate isopropanol clathrate
• Formula: C54 H96 N3 O9
• Calculated formula: C51 H89 N3 O8
• SMILES: O=C([O-])c1cc(cc(c1)C(=O)[O-])C(=O)[O-].[NH2+](C1CCCCC1)C1CCCCC1.[NH2+](C1CCCCC1)C1CCCCC1.[NH2+](C1CCCCC1)C1CCCCC1.O=C(C)C.O=C(C)C
• 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: 10.5401 ± 0.0006 Å
• b: 15.815 ± 0.001 Å
• c: 18.711 ± 0.001 Å
• α: 107.648 ± 0.001°
• β: 105.627 ± 0.001°
• γ: 97.211 ± 0.001°
• Cell volume: 2788.4 ± 0.3 ų
• 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: 0.098
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections: 0.2091
• Weighted residual factors for significantly intense reflections: 0.1895
• Goodness-of-fit parameter for all reflections: 0.973
• Goodness-of-fit parameter for significantly intense reflections: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No