Information card for entry 4330929

Structure parameters

• Formula: C58 H78 Fe2 N2
• Calculated formula: C58 H78 Fe2 N2
• SMILES: [Fe]1234(N(c5ccccc5)[c]56[Fe]789%10%11%12%13%14([c]%15([c]7([cH]8[c]9([cH]%10%15)C(C)(C)C)C(C)(C)C)C(C)(C)C)[cH]5[cH]%11[cH]%12[cH]%13[cH]6%14)(N(c5ccccc5)c5ccccc5)[c]5([c]1([cH]2[c]3([cH]45)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Reactivity Studies on [Cp'FeI]2: Monomeric Amido, Phenoxo, and Alkyl Complexes
• Authors of publication: Marc D. Walter; Peter S. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11860 - 11872
• a: 10.9446 ± 0.0002 Å
• b: 38.0888 ± 0.0007 Å
• c: 13.1366 ± 0.0002 Å
• α: 90°
• β: 113.701 ± 0.001°
• γ: 90°
• Cell volume: 5014.32 ± 0.16 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: 0.0495
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No