Information card for entry 4070662

Structure parameters

• Formula: C25 H40 N4 O3 Ru
• Calculated formula: C25 H40 N4 O3 Ru
• SMILES: [Ru](C#[O])(C#[O])(C#[O])(=C1N(C(=C(N1C(C)C)C)C)C(C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C
• 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: 10.634 ± 0.0001 Å
• b: 12.053 ± 0.0002 Å
• c: 11.28 ± 0.0002 Å
• α: 90°
• β: 110.466 ± 0.001°
• γ: 90°
• Cell volume: 1354.52 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No