Information card for entry 4306809

Structure parameters

• Formula: C22 H20 Cl4 N4
• Calculated formula: C22 H20 Cl4 N4
• SMILES: Clc1cc2nc(C)cc([nH]c3cc(c(Cl)cc3nc(cc([nH]c2cc1Cl)C)C)Cl)C
• Title of publication: An Exploration of the Coupling Reactions of Epoxides and Carbon Dioxide Catalyzed by Tetramethyltetraazaannulene Chromium(III) Derivatives: Formation of Copolymers versus Cyclic Carbonates
• Authors of publication: Donald J. Darensbourg; Shawn B. Fitch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11868 - 11878
• a: 9.644 ± 0.004 Å
• b: 7.846 ± 0.004 Å
• c: 28.364 ± 0.013 Å
• α: 90°
• β: 98.908 ± 0.004°
• γ: 90°
• Cell volume: 2120.3 ± 1.7 ų
• Cell temperature: 383 ± 2 K
• Ambient diffraction temperature: 383 ± 2 K
• Number of distinct elements: 4
• 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: 0.1066
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2106
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No