Information card for entry 7111361

Structure parameters

• Chemical name: 4-aminothiphenol
• Formula: C6 H7 N S
• Calculated formula: C6 H7 N S
• SMILES: [S-]c1ccc([NH3+])cc1
• Title of publication: Proton transfer and N(+)?H?S(?) hydrogen bonds in the crystal structure of 4-aminothiophenol
• Authors of publication: Jetti, Ram K. R.; Boese, Roland; Thakur, Tejender S.; Vangala, Venu R.; Desiraju, Gautam R.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 22
• Pages of publication: 2526 - 2527
• a: 7.2305 ± 0.0012 Å
• b: 5.8513 ± 0.001 Å
• c: 7.7552 ± 0.0013 Å
• α: 90°
• β: 107.364 ± 0.003°
• γ: 90°
• Cell volume: 313.15 ± 0.09 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No