Information card for entry 4315354

Structure parameters

• Formula: C30 H35 F Mn N6 O3
• Calculated formula: C30 H35 F Mn N6 O3
• SMILES: [Mn]12345[N](CC(=O)N1c1ccc(cc1)F)(Cc1[n]2c(NC(=[O]4)C(C)(C)C)ccc1)Cc1[n]3c(N=C(O5)C(C)(C)C)ccc1
• Title of publication: Role of the Secondary Coordination Sphere in Metal-Mediated Dioxygen Activation
• Authors of publication: Ryan L. Shook; A. S. Borovik
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3646 - 3660
• a: 10.9934 ± 0.0005 Å
• b: 21.7362 ± 0.001 Å
• c: 12.5168 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2990.9 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No