Information card for entry 7110834

Structure parameters

• Common name: tris-ditertbutylammoniumtrimesate acetone clathrate
• Formula: C36 H69 N3 O7
• Calculated formula: C36 H69 N3 O7
• SMILES: [O-]C(=O)c1cc(cc(c1)C(=O)[O-])C(=O)[O-].[NH2+](C(C)(C)C)C(C)(C)C.[NH2+](C(C)(C)C)C(C)(C)C.[NH2+](C(C)(C)C)C(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: 9.7487 ± 0.0006 Å
• b: 18.492 ± 0.002 Å
• c: 23.164 ± 0.002 Å
• α: 90°
• β: 101.641 ± 0.003°
• γ: 90°
• Cell volume: 4090 ± 0.6 ų
• 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: 0.1422
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections: 0.1752
• Weighted residual factors for significantly intense reflections: 0.1478
• Goodness-of-fit parameter for all reflections: 0.903
• Goodness-of-fit parameter for significantly intense reflections: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No