Information card for entry 2231652

Structure parameters

• Common name: 3,3'-Diphenyl-1,1'-(butane-1,4-diyl)dithiourea
• Chemical name: 3-phenyl-1-{4-[(phenylcarbamothioyl)amino]butyl}thiourea
• Formula: C18 H22 N4 S2
• Calculated formula: C18 H22 N4 S2
• SMILES: S=C(Nc1ccccc1)NCCCCNC(=S)Nc1ccccc1
• Title of publication: 3,3'-Diphenyl-1,1'-(butane-1,4-diyl)dithiourea
• Authors of publication: Pansuriya, Pramod; Friedrich, Holger B.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2380
• a: 9.6795 ± 0.0003 Å
• b: 7.8677 ± 0.0003 Å
• c: 12.3213 ± 0.0004 Å
• α: 90°
• β: 105.816 ± 0.002°
• γ: 90°
• Cell volume: 902.81 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes