Information card for entry 4505191

Structure parameters

• Formula: C18 H30 N4 S2
• Calculated formula: C18 H30 N4 S2
• SMILES: S=C(NCCCC)NCc1cccc(c1)CNC(=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: 39.055 ± 0.009 Å
• b: 12.437 ± 0.003 Å
• c: 8.824 ± 0.002 Å
• α: 90°
• β: 101.08 ± 0.02°
• γ: 90°
• Cell volume: 4206.2 ± 1.7 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296 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: 0.252
• Residual factor for significantly intense reflections: 0.121
• Weighted residual factors for all reflections: 0.228
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections: 1.49
• Goodness-of-fit parameter for all reflections included in the refinement: 2.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No