Information card for entry 4501867

Structure parameters

• Formula: C18 H38 N6 S2
• Calculated formula: C18 H38 N6 S2
• SMILES: C1N(CCCNC(=S)NCCC)CCN(C1)CCCNC(=S)NCCC
• 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: 7.9711 ± 0.0006 Å
• b: 8.9324 ± 0.0006 Å
• c: 9.7837 ± 0.0007 Å
• α: 69.193 ± 0.001°
• β: 66.872 ± 0.001°
• γ: 65.622 ± 0.001°
• Cell volume: 567.79 ± 0.07 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: 0.0702
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No