Information card for entry 2215967

Structure parameters

• Chemical name: 4,4'-Methylenedianilinium 2,2'-dithiodibenzoate
• Formula: C27 H24 N2 O4 S2
• Calculated formula: C27 H24 N2 O4 S2
• SMILES: [NH3+]c1ccc(cc1)Cc1ccc([NH3+])cc1.S(Sc1c(cccc1)C(=O)[O-])c1c(cccc1)C(=O)[O-]
• Title of publication: 4,4'-Methylenedianilinium 2,2'-dithiodibenzoate
• Authors of publication: Han,Qiuxia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4456 - o4456
• a: 24.462 ± 0.0015 Å
• b: 24.462 ± 0.0015 Å
• c: 8.8325 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5285.3 ± 0.8 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes