Information card for entry 4501869

Structure parameters

• Formula: C18 H38 N6 S2
• Calculated formula: C18 H38 N6 S2
• SMILES: S=C(NCCCN1CCN(CC1)CCCNC(=S)NC(C)C)NC(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: 11.6092 ± 0.0012 Å
• b: 14.2683 ± 0.0015 Å
• c: 13.8136 ± 0.0015 Å
• α: 90°
• β: 102.133 ± 0.001°
• γ: 90°
• Cell volume: 2237 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No