Information card for entry 4505189

Structure parameters

• Formula: C12 H18 N4 S2
• Calculated formula: C12 H18 N4 S2
• SMILES: S=C(NC)NCc1cccc(c1)CNC(=S)NC
• Title of publication: Crystal Engineering with Bis(thiourea) Derivatives†
• Authors of publication: Succaw, Gary L.; Weakley, Timothy J. R.; Han, Fusan; Doxsee, Kenneth M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2288
• a: 14.741 ± 0.002 Å
• b: 9.137 ± 0.0015 Å
• c: 20.542 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2766.8 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No