Information card for entry 4068903

Structure parameters

• Formula: C55 H75 B F4 N4 O2 Ru
• Calculated formula: C55 H74 B F4 N4 O2 Ru
• SMILES: [Ru]([OH2])(C#[O])(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[B](F)(F)(F)[F-]
• Title of publication: Sequential Formation of [Ru(IPr)2(CO)H(OH2)]+and [Ru(IPr)(η6-C6H6)(CO)H]+upon Protonation of Ru(IPr)2(CO)H(OH) (IPr = 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)
• Authors of publication: Saker, Olly; Mahon, Mary F.; Warren, John E.; Whittlesey, Michael K.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1976
• a: 20.738 ± 0.0001 Å
• b: 21.022 ± 0.0001 Å
• c: 24.952 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10877.9 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0531
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No