Information card for entry 4304711

Structure parameters

• Formula: C14 H20 Cl2 Fe N2
• Calculated formula: C14 H20 Cl2 Fe N2
• SMILES: [Fe]1([N](=C(C=[N]1C(C)C)c1ccccc1)C(C)C)(Cl)Cl
• Title of publication: Bis(α-diimine)iron Complexes: Electronic Structure Determination by Spectroscopy and Broken Symmetry Density Functional Theoretical Calculations
• Authors of publication: Nicoleta Muresan; Connie C. Lu; Meenakshi Ghosh; Jonas C. Peters; Megumi Abe; Lawrence M. Henling; Thomas Weyhermöller; Eckhard Bill; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 4579 - 4590
• a: 7.4721 ± 0.0003 Å
• b: 9.9945 ± 0.0005 Å
• c: 11.9345 ± 0.0005 Å
• α: 71.501 ± 0.003°
• β: 78.244 ± 0.003°
• γ: 87.333 ± 0.003°
• Cell volume: 827.33 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No