Information card for entry 4505196

Structure parameters

• Formula: C15 H24 N4 S2
• Calculated formula: C15 H24 N4 S2
• SMILES: S=C(NC)NCc1cc(cc(c1)CNC(=S)NC)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: 17.571 ± 0.006 Å
• b: 10.062 ± 0.004 Å
• c: 9.506 ± 0.003 Å
• α: 90°
• β: 91.699 ± 0.006°
• γ: 90°
• Cell volume: 1679.9 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1387
• Residual factor for significantly intense reflections: 0.1243
• Weighted residual factors for significantly intense reflections: 0.3291
• Weighted residual factors for all reflections included in the refinement: 0.3391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No