Information card for entry 4501874

Structure parameters

• Formula: C21 H29 N5 S2
• Calculated formula: C21 H29 N5 S2
• SMILES: S=C(Nc1ccccc1)NCCCN(CCCNC(=S)Nc1ccccc1)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: 7.514 ± 0.0007 Å
• b: 16.7692 ± 0.0015 Å
• c: 18.0518 ± 0.0017 Å
• α: 90°
• β: 92.693 ± 0.001°
• γ: 90°
• Cell volume: 2272.1 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No