Information card for entry 4508416

Structure parameters

• Common name: 1,3,5-Tris(4-carboxyphenyl)mesitylene
• Chemical name: 1,3,5-Tris(4-carboxyphenyl)mesitylene-{potassium-18-crown-6}-dimethylformamide
• Formula: C45 H54 K N O13
• Calculated formula: C45 H54 K N O13
• SMILES: [K]12345([O]=C(O)c6ccc(c7c(c(c(c(c7C)c7ccc(cc7)C(=O)O)C)c7ccc(cc7)C(=O)[O-])C)cc6)([O]7CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC7)[O]=CN(C)C
• Title of publication: Self-Assembly of Rigid Three-Connecting Mesitylenetribenzoic Acid: Multifarious Supramolecular Synthons and Solvent-Induced Supramolecular Isomerism
• Authors of publication: Bajpai, Alankriti; Venugopalan, Paloth; Moorthy, Jarugu Narasimha
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 4721
• a: 11.7667 ± 0.0014 Å
• b: 14.3953 ± 0.0018 Å
• c: 15.0075 ± 0.0018 Å
• α: 63.93 ± 0.002°
• β: 78.362 ± 0.002°
• γ: 78.915 ± 0.002°
• Cell volume: 2220.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No