Information card for entry 2236937

Structure parameters

• Chemical name: 4,4'-Bipyridine-1,1'-diium; bis(1,3-benzothiazole-2-thiolate)
• Formula: C24 H18 N4 S4
• Calculated formula: C24 H18 N4 S4
• SMILES: c1([S-])nc2c(cccc2)s1.c1cc(cc[nH+]1)c1cc[nH+]cc1.c1([S-])nc2c(cccc2)s1
• Title of publication: 4,4'-Bipyridine-1,1'-diium bis(1,3-benzothiazole-2-thiolate)
• Authors of publication: Jiang, Yu-Han; Qiu, Qi-Ming; Liu, Min; Jin, Qiong-Hua; Zhang, Cun-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3450
• a: 14.3909 ± 0.0013 Å
• b: 5.667 ± 0.0004 Å
• c: 15.5471 ± 0.0014 Å
• α: 90°
• β: 109.023 ± 0.002°
• γ: 90°
• Cell volume: 1198.67 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1352
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes