Information card for entry 2012972

Structure parameters

• Common name: 1:1 complex of bis(4-aminophenyl)disulfide and 4-aminothiophenol
• Chemical name: Bis(4-aminophenyl)disulfide-4-aminothiophenol (1/1)
• Formula: C18 H19 N3 S3
• Calculated formula: C18 H19 N3 S3
• SMILES: c1(ccc(cc1)N)S.c1(ccc(cc1)N)SSc1ccc(cc1)N
• Title of publication: A 1:1 molecular complex of bis(4-aminophenyl) disulfide and 4-aminothiophenol
• Authors of publication: Vangala, Venu R.; Desiraju, Gautam R.; Jetti, Ram K. R.; Bläser, Dieter; Boese, Roland
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o635 - o636
• a: 15.21 ± 0.003 Å
• b: 6.0099 ± 0.0011 Å
• c: 19.683 ± 0.004 Å
• α: 90°
• β: 96.814 ± 0.003°
• γ: 90°
• Cell volume: 1786.5 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes