Information card for entry 1515565

Structure parameters

• Formula: C34 H61 Fe2
• Calculated formula: C34 H61 Fe2
• SMILES: [c]12([c]3([cH]4[c]5([cH]1[Fe]1672345[Fe]2345([c]8([c]2([cH]3[c]4([cH]58)C(C)(C)C)C(C)(C)C)C(C)(C)C)([H]1)([H]6)[H]7)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Reactivity studies on [Cp′FeI]2: From iron hydrides to P4-activation
• Authors of publication: Walter, Marc D.; Grunenberg, Jörg; White, Peter S.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 2120
• a: 10.2629 ± 0.0002 Å
• b: 12.4476 ± 0.0003 Å
• c: 14.5233 ± 0.0003 Å
• α: 112.514 ± 0.002°
• β: 91.655 ± 0.002°
• γ: 105.741 ± 0.002°
• Cell volume: 1631.16 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0839
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No