Information card for entry 4122683

Structure parameters

• Formula: C32 H31 Br2 Cl2 N3 Ru
• Calculated formula: C32 H31 Br2 Cl2 N3 Ru
• SMILES: [Ru]1234(Br)(Br)(c5n6c([n+](c5)Cc5ccccc5)c(cc5c6[n]1ccc5)c1ccccc1)[CH]1CC[CH]3=[CH]4CC[CH]2=1.ClCCl
• Title of publication: A Highly Efficient Catalyst for Selective Oxidative Scission of Olefins to Aldehydes: Abnormal-NHC-Ru(II) Complex in Oxidation Chemistry.
• Authors of publication: Daw, Prosenjit; Petakamsetty, Ramu; Sarbajna, Abir; Laha, Siladitya; Ramapanicker, Ramesh; Bera, Jitendra K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 40
• Pages of publication: 13987
• a: 10.9052 ± 0.0007 Å
• b: 17.507 ± 0.0011 Å
• c: 15.5267 ± 0.001 Å
• α: 90°
• β: 94.072 ± 0.001°
• γ: 90°
• Cell volume: 2956.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1191
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No