Information card for entry 4314939

Structure parameters

• Common name: [(tpeH)Fe(py)2]
• Formula: C51 H53 Fe N5
• Calculated formula: C51 H53 Fe N5
• SMILES: [Fe]1([n]2ccccc2)([n]2ccccc2)n2c(ccc2c2c(C)cc(cc2C)C)C(c2[nH]c(cc2)c2c(cc(cc2C)C)C)(c2n1c(c1c(cc(C)cc1C)C)cc2)C
• Title of publication: Ligand-Centered Redox Activity: Redox Properties of 3d Transition Metal Ions Ligated by the Weak-Field Tris(pyrrolyl)ethane Trianion
• Authors of publication: Graham T. Sazama; Theodore A. Betley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 2512 - 2524
• a: 18.448 ± 0.005 Å
• b: 14.46 ± 0.004 Å
• c: 16.137 ± 0.004 Å
• α: 90°
• β: 96.992 ± 0.005°
• γ: 90°
• Cell volume: 4273 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No