Information card for entry 2108447

Structure parameters

• Common name: bis-clofaziminium terephthalate terephthalic acid
• Chemical name: N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino] -2,10-dihydrophenazin-2-ylidene]propan-2-aminium benzene-1,4-dicarboxylic acid benzene-1,4-dicarboxylate
• Formula: C35 H28 Cl2 N4 O4
• Calculated formula: C35 H28 Cl2 N4 O4
• SMILES: O=C([O-])c1ccc(C(=O)[O-])cc1.c1(Cl)ccc(Nc2cc3nc4ccccc4[n+](c3cc2NC(C)C)c2ccc(cc2)Cl)cc1.OC(=O)c1ccc(cc1)C(=O)O.c1cccc2nc3cc(c(NC(C)C)cc3[n+](c12)c1ccc(cc1)Cl)Nc1ccc(cc1)Cl
• Title of publication: Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing
• Authors of publication: Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• a: 10.4028 ± 0.0003 Å
• b: 10.8454 ± 0.0003 Å
• c: 15.4229 ± 0.0005 Å
• α: 71.183 ± 0.003°
• β: 73.984 ± 0.003°
• γ: 76.148 ± 0.002°
• Cell volume: 1561.33 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes