Information card for entry 1515566

Structure parameters

• Formula: C34 H62 Fe2
• Calculated formula: C34 H62 Fe2
• SMILES: [Fe]12345678([Fe]9%10%11%12([c]%13([cH]%12[c]%11([cH]%10[c]9%13C(C)(C)C)C(C)(C)C)C(C)(C)C)([H]5)([H]6)([H]7)[H]8)[c]5([cH]4[c]3([cH]2[c]15C(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: 9.0398 ± 0.0002 Å
• b: 9.0398 ± 0.0002 Å
• c: 40.2263 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3287.21 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No