Information card for entry 7202755

Structure parameters

• Formula: C22 H40 N4 S2
• Calculated formula: C22 H40 N4 S2
• SMILES: S=C(NCC12CC3CC(CC(C2)C3)(C1)CNC(=S)NC(C)(C)C)NC(C)(C)C
• Title of publication: Crystalline hydrogen-bonded nanocolumns of cyclic thiourea octamers
• Authors of publication: Custelcean, Radu; Engle, Nancy L.; Bonnesen, Peter V.
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 452
• a: 12.586 ± 0.005 Å
• b: 16.546 ± 0.007 Å
• c: 26.9 ± 0.012 Å
• α: 90°
• β: 99.338 ± 0.01°
• γ: 90°
• Cell volume: 5528 ± 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: 0.1558
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No