Information card for entry 4509342

Structure parameters

• Formula: C12.57 H27.43 N6.86 O6.86
• Calculated formula: C12.5714 H27.4286 N6.85714 O6.85714
• 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: 8.0391 ± 0.0015 Å
• b: 10.988 ± 0.002 Å
• c: 39.944 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3528.4 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No