Information card for entry 2108441

Structure parameters

• Common name: clofaziminium hydrogen fumarate
• Chemical name: N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]-2,10-dihydrophenazin- 2-ylidene]propan-2-aminium (2E)-3-carboxyprop-2-enoate
• Formula: C31 H26 Cl2 N4 O4
• Calculated formula: C31 H26 Cl2 N4 O4
• SMILES: Clc1ccc([n+]2c3c(nc4ccccc24)cc(Nc2ccc(Cl)cc2)c(NC(C)C)c3)cc1.OC(=O)/C=C/C(=O)[O-]
• 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: 7.47882 ± 0.00009 Å
• b: 26.0041 ± 0.0003 Å
• c: 14.78241 ± 0.00016 Å
• α: 90°
• β: 102.507 ± 0.0012°
• γ: 90°
• Cell volume: 2806.66 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes