Information card for entry 4346858

Structure parameters

• Chemical name: bis(hexamethylpentalenyl)diiron
• Formula: C28 H36 Fe2
• Calculated formula: C28 H36 Fe2
• SMILES: [c]12([c]3([c]4([c]567[c]892[Fe]2%10%11%12%131345[c]1([c]2([c]%10([c]23%11[c]4%121[c]1([c]5([c]2(C)[Fe]2%1079%133415[c]6([c]2([c]8%10C)C)C)C)C)C)C)C)C)C)C
• Title of publication: Synthesis, Structure, and Bonding for Bis(permethylpentalene)diiron.
• Authors of publication: Binding, Samantha C.; Green, Jennifer C.; Myers, William K.; O'Hare, Dermot
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 24
• Pages of publication: 11935 - 11940
• a: 7.4869 ± 0.0009 Å
• b: 8.8283 ± 0.0007 Å
• c: 9.8294 ± 0.001 Å
• α: 64.567 ± 0.009°
• β: 77.215 ± 0.009°
• γ: 76.436 ± 0.008°
• Cell volume: 564.96 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections: 0.1507
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9995
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No