Information card for entry 4081551

Structure parameters

• Formula: C31 H37 Fe N
• Calculated formula: C31 H37 Fe N
• SMILES: [Fe]123456([CH]7=[CH]1C2c1c(C7(C)C)cccc1)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)C#[N]c1c(cccc1C)C
• Title of publication: Half-Open Ferrocenes and Ruthenocenes Containing an Edge-Bridged Open Indenyl Ligand
• Authors of publication: Volbeda, Jeroen; Daniliuc, Constantin G.; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5918
• a: 8.5368 ± 0.0008 Å
• b: 10.486 ± 0.002 Å
• c: 15.658 ± 0.003 Å
• α: 79.902 ± 0.018°
• β: 85.608 ± 0.012°
• γ: 66.907 ± 0.014°
• Cell volume: 1269.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No