Information card for entry 7211804

Structure parameters

• Common name: 2,4,6-trimethylbenzene-1,3,5-tricarboxylic acid, 4,4'- bipyridine
• Chemical name: 2,4,6-trimethylbenzene-1,3,5-tricarboxylic acid, 4,4'-bipyridine
• Formula: C44 H40 N4 O12
• Calculated formula: C44 H40 N4 O12
• SMILES: [O-]C(=O)c1c(c(C(=O)O)c(c(c1C)C(=O)[O-])C)C.OC(=O)c1c(c(c(c(c1C)C(=O)O)C)C(=O)O)C.[nH+]1ccc(c2cc[nH+]cc2)cc1.n1ccc(c2ccncc2)cc1
• Title of publication: Hydrogen-bond networks in the binary complexes of trigonal molecules with 4,4′-bipyridine
• Authors of publication: Saha, Binoy K.; Bhattacharya, Suman
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2369
• a: 8.7366 ± 0.001 Å
• b: 14.4942 ± 0.0016 Å
• c: 16.4072 ± 0.0018 Å
• α: 104.605 ± 0.002°
• β: 94.579 ± 0.002°
• γ: 101.574 ± 0.002°
• Cell volume: 1950.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0848
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No