Information card for entry 4114395

Structure parameters

• Chemical name: 4-(4-aminophenyldisulfamyl)phenol
• Formula: C12 H11 N O S2
• Calculated formula: C12 H11 N O S2
• SMILES: Oc1ccc(cc1)SSc1ccc(N)cc1
• Title of publication: Correspondence between Molecular Functionality and Crystal Structures. Supramolecular Chemistry of a Family of Homologated Aminophenols
• Authors of publication: Venu R. Vangala; Balakrishna R. Bhogala; Archan Dey; Gautam R. Desiraju; Charlotte K. Broder; Philip S. Smith; Raju Mondal; Judith A. K. Howard; Chick C. Wilson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14495 - 14509
• a: 10.4321 ± 0.0012 Å
• b: 8.1179 ± 0.0011 Å
• c: 14.791 ± 0.002 Å
• α: 90°
• β: 109.633 ± 0.006°
• γ: 90°
• Cell volume: 1179.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No