Information card for entry 7216415

Structure parameters

• Common name: MeBTB
• Chemical name: 1,3,5-Tris(2,6-dimethyl-4-carboxyphenyl)benzene + 2*1,1,2,2-tetrachloroethane
• Formula: C37 H34 Cl8 O6
• Calculated formula: C33 H30 O6
• SMILES: OC(=O)c1cc(c(c2cc(cc(c2)c2c(cc(cc2C)C(=O)O)C)c2c(cc(cc2C)C(=O)O)C)c(c1)C)C
• Title of publication: Self-assembly of sterically-rigidified 3-connecting benzenetribenzoic acid into (6,3) and (3,3) nets and stabilization of water channel in the crystal lattice
• Authors of publication: Bajpai, Alankriti; Venugopalan, Paloth; Moorthy, Jarugu Narasimha
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 4853
• a: 50.85 ± 0.016 Å
• b: 15.26 ± 0.005 Å
• c: 14.006 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10868 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1634
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No