Information card for entry 2004087

Structure parameters

• Chemical name: 1,3-diphenyl thiourea
• Formula: C13 H12 N2 S
• Calculated formula: C13 H12 N2 S
• SMILES: S=C(Nc1ccccc1)Nc1ccccc1
• Title of publication: Symmetrically Substituted Thiourea Derivatives
• Authors of publication: Ramnathan, A.; Sivakumar, K.; Subramanian, K.; Janarthanan, N.; Ramadas, K.; Fun, H.-K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2446 - 2450
• a: 7.951 ± 0.002 Å
• b: 25.576 ± 0.009 Å
• c: 5.689 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1156.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1221
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections: 0.2088
• Weighted residual factors for significantly intense reflections: 0.1775
• Goodness-of-fit parameter for all reflections: 0.933
• Goodness-of-fit parameter for significantly intense reflections: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No