Information card for entry 4070663

Structure parameters

• Formula: C22 H35 Cl2 N4 O5.5 Ru
• Calculated formula: C22 H35 Cl2 N4 O5.5 Ru
• SMILES: [Ru]1(OC(=O)O1)(C#[O])(C#[O])(=C1N(C(=C(N1CC)C)C)CC)=C1N(C(=C(N1CC)C)C)CC.ClCCl.O
• Title of publication: Cleavage of Ru3(CO)12 by N-Heterocyclic Carbenes: Isolation of cis- and trans-Ru(NHC)2(CO)3 and 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: 15.664 ± 0.0001 Å
• b: 9.659 ± 0.0001 Å
• c: 36.012 ± 0.0003 Å
• α: 90°
• β: 93.325 ± 0.001°
• γ: 90°
• Cell volume: 5439.39 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No