Information card for entry 2108446

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.c1c(C(=O)O)ccc(C(=O)O)c1.Clc1ccc([n+]2c3c(cc(c(NC(C)C)c3)Nc3ccc(cc3)Cl)nc3ccccc23)cc1.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: 11.799 ± 0.0004 Å
• b: 12.0736 ± 0.0004 Å
• c: 14.6803 ± 0.0005 Å
• α: 72.472 ± 0.003°
• β: 80.688 ± 0.003°
• γ: 72.03 ± 0.003°
• Cell volume: 1891.44 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes