Information card for entry 4509341

Structure parameters

• Formula: C22 H30 N2 O7
• Calculated formula: C22 H30 N2 O7
• SMILES: O1c2c(OCCOCCOCCOCCOCC1)cccc2.c1(C(=O)N)cnccc1
• 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: 8.7791 ± 0.0014 Å
• b: 9.6377 ± 0.0015 Å
• c: 14.763 ± 0.002 Å
• α: 85.584 ± 0.003°
• β: 89.269 ± 0.003°
• γ: 65.187 ± 0.002°
• Cell volume: 1130.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 0.742
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No