Information card for entry 4081552

Structure parameters

• Formula: C31 H37 N Ru
• Calculated formula: C31 H37 N Ru
• SMILES: [Ru]123456([CH]7=[CH]1C2c1c(C7(C)C)cccc1)([c]1([c]6([c]5([c]4([c]31C)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: 8.49475 ± 0.00018 Å
• b: 11.27251 ± 0.00018 Å
• c: 14.7874 ± 0.0004 Å
• α: 92.387 ± 0.002°
• β: 103.37 ± 0.002°
• γ: 109.317 ± 0.002°
• Cell volume: 1289.26 ± 0.05 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: 0.0244
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No