Information card for entry 4514321

Structure parameters

• Formula: C18 H39 Ca I2 N3 O7
• Calculated formula: C18 H39 Ca I2 N3 O7
• Title of publication: Calcium-Based Catalytic System for the Synthesis of Bio-Derived Cyclic Carbonates under Mild Conditions
• Authors of publication: Longwitz, Lars; Steinbauer, Johannes; Spannenberg, Anke; Werner, Thomas
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 665
• a: 10.6093 ± 0.0002 Å
• b: 7.3183 ± 0.0001 Å
• c: 18.0196 ± 0.0003 Å
• α: 90°
• β: 96.6981 ± 0.0005°
• γ: 90°
• Cell volume: 1389.53 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0223
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No