Information card for entry 4505198

Structure parameters

• Formula: C16 H26 N4 S2
• Calculated formula: C16 H26 N4 S2
• SMILES: S=C(NC)NCc1cc(cc(c1)CNC(=S)NC)C(C)(C)C
• 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: 43.78 ± 0.005 Å
• b: 9.814 ± 0.005 Å
• c: 18.682 ± 0.002 Å
• α: 90°
• β: 108.49 ± 0.01°
• γ: 90°
• Cell volume: 7612 ± 4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.137
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for all reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections: 1.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.36
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No