Information card for entry 4306808

Structure parameters

• Formula: C26 H30 Cl Cr N4
• Calculated formula: C26 H30 Cl Cr N4
• SMILES: [Cr]123(Cl)[N]4c5c(N3C(=CC(=[N]1c1c(N2C(=CC=4C)C)cc(c(c1)C)C)C)C)cc(C)c(c5)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: 8.974 ± 0.011 Å
• b: 12.227 ± 0.015 Å
• c: 13.15 ± 0.016 Å
• α: 79.57 ± 0.02°
• β: 75.63 ± 0.02°
• γ: 76.14 ± 0.02°
• Cell volume: 1346 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2187
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No