Information card for entry 4327132

Structure parameters

• Formula: C34 H39 Cl2 Mn N5
• Calculated formula: C34 H39 Cl2 Mn N5
• SMILES: [Mn]123(Cl)(Cl)[N](Cc4[n]3cccc4)([C@@H]3CCCC[C@H]3[N]1(Cc1ccccc1)Cc1[n]2cccc1)Cc1ccccc1.CC#N
• Title of publication: Steric Modifications Tune the Regioselectivity of the Alkane Oxidation Catalyzed by Non-Heme Iron Complexes
• Authors of publication: Yu He; John D. Gorden; Christian R. Goldsmith
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12651 - 12660
• a: 10.3334 ± 0.0006 Å
• b: 16.4848 ± 0.0009 Å
• c: 18.6221 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3172.2 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 0.67
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No