Information card for entry 4508414

Structure parameters

• Common name: 1,3,5-Tris(4-carboxyphenyl)mesitylene
• Chemical name: 1,3,5-Tris(4-carboxyphenyl)mesitylene-{potassium-dibenzo-18-crown-6}-2water
• Formula: C100 H103 K O28
• Calculated formula: C100 H98 K O28
• SMILES: [O-]C(=O)c1ccc(cc1)c1c(c(c(c(c1C)c1ccc(cc1)C(=O)O)C)c1ccc(cc1)C(=O)O)C.O1CCOCCOc2c(OCCOCCOc3c1cccc3)cccc2.c12c(cccc1)[O]([K]13456([OH2])[OH2])CC[O]1CC[O]6c1c(cccc1)[O]3CC[O]4CC[O]52.O.c1(c(c(c(c(c1C)c1ccc(cc1)C(=O)O)C)c1ccc(cc1)C(=O)O)C)c1ccc(cc1)C(=O)[O-].O
• 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: 40.165 ± 0.005 Å
• b: 8.7427 ± 0.0009 Å
• c: 30.099 ± 0.004 Å
• α: 90°
• β: 124.743 ± 0.005°
• γ: 90°
• Cell volume: 8685 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1616
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No