Information card for entry 8102357

Structure parameters

• Chemical name: 2,2'-diamino Diphenyl Sulfide
• Formula: C12 H12 N2 S
• Calculated formula: C12 H12 N2 S
• SMILES: S(c1c(N)cccc1)c1c(N)cccc1
• Title of publication: Crystal structure of 2,2'-diaminodiphenyl sulfide, C12H12N2S
• Authors of publication: Yan-Qin Yuan; Sheng-Rong Guo; Li-Jin Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 4
• Pages of publication: 507
• a: 9.945 ± 0.005 Å
• b: 7.063 ± 0.003 Å
• c: 17.77 ± 0.006 Å
• α: 90°
• β: 118.18 ± 0.02°
• γ: 90°
• Cell volume: 1100.2 ± 0.8 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: 0.0547
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No