Information card for entry 4510737

Structure parameters

• Formula: C32.6 H30.55 N2.78 O16.81 S4
• Calculated formula: C32.595 H30.572 N2.785 O16.81 S4
• Title of publication: Isolation and Stabilization of a Pheromone in Crystalline Molecular Capsules
• Authors of publication: Xiao, Wenchang; Hu, Chunhua; Ward, Michael D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 3197
• a: 21.15 ± 0.004 Å
• b: 18.254 ± 0.003 Å
• c: 15.735 ± 0.003 Å
• α: 90°
• β: 109.559 ± 0.003°
• γ: 90°
• Cell volume: 5724.3 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.2667
• Weighted residual factors for all reflections included in the refinement: 0.2839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No