Information card for entry 4509340

Structure parameters

• Formula: C17 H28 N2 O6 S
• Calculated formula: C18 H30 N2 O6 S
• SMILES: S=C(NC)N.O1c2c(OCCOCCOCCOCCOCC1)cccc2
• 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: 10.445 ± 0.003 Å
• b: 13.63 ± 0.004 Å
• c: 14.767 ± 0.004 Å
• α: 90°
• β: 91.902 ± 0.005°
• γ: 90°
• Cell volume: 2101.2 ± 1 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: 0.0616
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.697
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No