Information card for entry 4500421

Structure parameters

• Common name: benzene-1,3,5-tricarboxylic acid, 4,4'-Methylene bis(2,6-dimethylaniline), ethanol
• Chemical name: benzene-1,3,5-tricarboxylic acid, 4,4'-Methylene bis(2,6-dimethylaniline), ethanol
• Formula: C28 H34 N2 O7
• Calculated formula: C28 H34 N2 O7
• SMILES: OCC.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.Nc1c(cc(Cc2cc(c(N)c(c2)C)C)cc1C)C
• Title of publication: Guest-Induced Isomerization of Net and Polymorphism in Trimesic Acid‒Arylamine Complexes
• Authors of publication: Bhattacharya, Suman; Saha, Binoy K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2194
• a: 5.1537 ± 0.0003 Å
• b: 16.5753 ± 0.0013 Å
• c: 16.4182 ± 0.0012 Å
• α: 102.806 ± 0.007°
• β: 96.918 ± 0.006°
• γ: 95.858 ± 0.006°
• Cell volume: 1345.6 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1148
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1989
• Weighted residual factors for all reflections included in the refinement: 0.2327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No