Information card for entry 4103690

Structure parameters

• Formula: C52.75 H74.75 Fe Mn O2
• Calculated formula: C49 H66 Fe Mn O2
• SMILES: [Fe]1234([Mn]c5c(c(cc(c5c5c(cc(cc5C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)c5c(cc(cc5C(C)C)C(C)C)C(C)C)([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O]
• Title of publication: Two-Coordinate First Row Transition Metal Complexes with Short Unsupported Metal-Metal Bonds
• Authors of publication: Hao Lei; Jing-Dong Guo; James C. Fettinger; Shigeru Nagase; Philip P. Power
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17399 - 17401
• a: 27.3962 ± 0.0016 Å
• b: 19.0486 ± 0.0011 Å
• c: 19.3019 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10072.9 ± 1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No