Information card for entry 7004276

Structure parameters

• Common name: [Ru(CO)4(IPr)].toluene
• Formula: C38 H44 N2 O4 Ru
• Calculated formula: C38 H44 N2 O4 Ru
• SMILES: [Ru](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])(C#[O])(C#[O])C#[O].Cc1ccccc1
• Title of publication: The reactivity of N-heterocyclic carbenes and their precursors with [Ru3(CO)12]
• Authors of publication: Bruce, Michael I.; Cole, Marcus L.; Fung, Ricky S. C.; Forsyth, Craig M.; Hilder, Matthias; Junk, Peter C.; Konstas, Kristina
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 31
• Pages of publication: 4118 - 4128
• a: 18.9137 ± 0.0005 Å
• b: 9.3589 ± 0.0003 Å
• c: 19.9644 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3533.93 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No