Information card for entry 2108443

Structure parameters

• Common name: Clofaziminium saccharinate acetonitrile solvate
• Chemical name: 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-ide; N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino] -2,10-dihydrophenazin-2-ylidene]propan-2-aminium; acetonitrile
• Formula: C36.79 H31.18 Cl2 N6.39 O3 S
• Calculated formula: C36.786 H31.179 Cl2 N6.393 O3 S
• 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: 7.997 ± 0.0003 Å
• b: 13.5824 ± 0.0003 Å
• c: 16.6638 ± 0.0007 Å
• α: 80.214 ± 0.003°
• β: 80.034 ± 0.004°
• γ: 83.036 ± 0.003°
• Cell volume: 1748.86 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes