Information card for entry 4509343

Structure parameters

• Formula: C13.33 H25.33 N5.33 O4 S2.67
• Calculated formula: C13.3333 H25.3333 N5.33333 O4 S2.66667
• Title of publication: Crystal Engineering with Cocrystals of Benzo-[18]Crown-6 and Urea and Thiourea Derivatives
• Authors of publication: Wishkerman, Sara; Bernstein, Joel; Hickey, Magali B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 3204
• a: 10.854 ± 0.006 Å
• b: 9.211 ± 0.005 Å
• c: 30.931 ± 0.018 Å
• α: 90°
• β: 96.404 ± 0.012°
• γ: 90°
• Cell volume: 3073 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1771
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.2321
• Weighted residual factors for all reflections included in the refinement: 0.2709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No