Information card for entry 4305074

Structure parameters

• Formula: C12 H12 Cl F6 Mn N2 O2
• Calculated formula: C12 H12 Cl F6 Mn N2 O2
• SMILES: [Mn]123(Cl)OC(=CC(=[N]2CC[N]3=C(C=C(O1)C(F)(F)F)C)C)C(F)(F)F
• Title of publication: Studies of the Carbon Dioxide and Epoxide Coupling Reaction in the Presence of Fluorinated Manganese(III) Acacen Complexes: Kinetics of Epoxide Ring-Opening
• Authors of publication: Donald J. Darensbourg; Eric B. Frantz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 4977 - 4987
• a: 11.314 ± 0.003 Å
• b: 12.587 ± 0.003 Å
• c: 11.775 ± 0.003 Å
• α: 90°
• β: 110.135 ± 0.005°
• γ: 90°
• Cell volume: 1574.4 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.101
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No