Information card for entry 4505197

Structure parameters

• Formula: C23 H40 N4 S2
• Calculated formula: C21 H34 N4 S2
• SMILES: c1c(CNC(=S)NCCCC)cc(C(C)C)cc1CNC(=S)NCCCC
• 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: 16.854 ± 0.003 Å
• b: 16.854 ± 0.003 Å
• c: 18.943 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5380.9 ± 1.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.2348
• Weighted residual factors for all reflections included in the refinement: 0.2567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.283
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No