Information card for entry 4327131

Structure parameters

• Formula: C32 H36 N4
• Calculated formula: C32 H36 N4
• SMILES: c1cccc(CN(Cc2ccccc2)[C@H]2CCCC[C@@H]2N(Cc2ccccn2)Cc2ccccc2)n1.c1cccc(CN(Cc2ccccc2)[C@@H]2CCCC[C@H]2N(Cc2ccccn2)Cc2ccccc2)n1
• 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: 17.1486 ± 0.0016 Å
• b: 11.4474 ± 0.0011 Å
• c: 14.5026 ± 0.0014 Å
• α: 90°
• β: 109.012 ± 0.002°
• γ: 90°
• Cell volume: 2691.7 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.2093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No