Information card for entry 4070660

Structure parameters

• Formula: C21 H32 N4 O3 Ru
• Calculated formula: C21 H32 N4 O3 Ru
• SMILES: [Ru](C#[O])(C#[O])(C#[O])(=C1N(C(=C(N1CC)C)C)CC)=C1N(C(=C(N1CC)C)C)CC
• Title of publication: Cleavage of Ru3(CO)12by N-Heterocyclic Carbenes: Isolation ofcis- andtrans-Ru(NHC)2(CO)3and Reaction with O2To Form Ru(NHC)2(CO)2(CO3)
• Authors of publication: Ellul, Charles E.; Saker, Olly; Mahon, Mary F.; Apperley, David C.; Whittlesey, Michael K.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 1
• Pages of publication: 100
• a: 9.258 ± 0.0001 Å
• b: 16.667 ± 0.0002 Å
• c: 29.194 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4504.72 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No