Information card for entry 7131888

Structure parameters

• Common name: cis-(Diso)2RuCl2
• Chemical name: cis-Dichlorobis(N-(2,6-diisopropylphenyl)-4,6-di-tert-butyl-1,2-benzoiminoxolene)ruthenium
• Formula: C52 H74 Cl2 N2 O2 Ru
• Calculated formula: C52 H74 Cl2 N2 O2 Ru
• SMILES: [Ru]12(Cl)(Cl)(Oc3c(N1c1c(cccc1C(C)C)C(C)C)cc(cc3C(C)(C)C)C(C)(C)C)Oc1c(N2c2c(cccc2C(C)C)C(C)C)cc(cc1C(C)(C)C)C(C)(C)C
• Title of publication: Slip to π Ru: structural distortions due to metal-iminoxolene π bonding.
• Authors of publication: Ayson, Patricia Rose H.; Brown, Seth N.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 63
• Pages of publication: 9618 - 9621
• a: 18.8219 ± 0.0008 Å
• b: 12.0482 ± 0.0005 Å
• c: 22.0868 ± 0.001 Å
• α: 90°
• β: 92.6706 ± 0.0017°
• γ: 90°
• Cell volume: 5003.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No