Information card for entry 4070448

Structure parameters

• Formula: C36 H36 Br N2 O2 P Ru
• Calculated formula: C36 H36 Br N2 O2 P Ru
• SMILES: C([Ru]1(C#[O])(=C2N(C=CN2CC1CC)c1c(cc(cc1C)C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Br)#[O]
• Title of publication: Chelation-Assisted Reactions of Phosphine- and Olefin-Tethered Imidazolium Derivatives and Their Affiliated N-Heterocyclic Carbenes with Roper’s Complex Ru(CO)2(PPh3)3
• Authors of publication: Benhamou, Laure; Wolf, Joffrey; César, Vincent; Labande, Agnès; Poli, Rinaldo; Lugan, Noël; Lavigne, Guy
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 24
• Pages of publication: 6981
• a: 13.534 ± 0.007 Å
• b: 12.26 ± 0.006 Å
• c: 19.84 ± 0.002 Å
• α: 90°
• β: 93.96 ± 0.03°
• γ: 90°
• Cell volume: 3284 ± 2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No