Information card for entry 4501871

Structure parameters

• Formula: C28 H46 N6 O2 S4
• Calculated formula: C28 H46 N6 O2 S4
• SMILES: S=C(NCCCN1CCN(CC1)CCCNC(=S)Nc1ccccc1)Nc1ccccc1.S(C)(C)=O.S(C)(C)=O
• 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: 6.3651 ± 0.0004 Å
• b: 27.4003 ± 0.0017 Å
• c: 9.8447 ± 0.0006 Å
• α: 90°
• β: 108.8 ± 0.001°
• γ: 90°
• Cell volume: 1625.37 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.099
• 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