Information card for entry 4501870

Structure parameters

• Formula: C20 H42 N6 S2
• Calculated formula: C20 H42 N6 S2
• SMILES: C(CNC(=S)NC(C)(C)C)CN1CCN(CC1)CCCNC(=S)NC(C)(C)C
• Title of publication: A Robust Thiourea Synthon for Crystal Engineering
• Authors of publication: Paisner, Kathryn; Zakharov, Lev N.; Doxsee, Kenneth M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3757
• a: 8.5296 ± 0.0009 Å
• b: 8.9162 ± 0.001 Å
• c: 9.0911 ± 0.001 Å
• α: 64.991 ± 0.001°
• β: 88.749 ± 0.002°
• γ: 71.49 ± 0.001°
• Cell volume: 589.05 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No