Information card for entry 7041837

Structure parameters

• Formula: C27 H29 Cl F6 N7 O P Ru
• Calculated formula: C27 H29 Cl F6 N7 O P Ru
• SMILES: [Ru]123(Cl)([N](Cc4[n]1cccc4)(CC)Cc1[n]2cccc1)[n]1nc(c2c(c1N1C=CN(C)C=31)cccc2)OC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Mononuclear ruthenium compounds bearing N-donor and N-heterocyclic carbene ligands: structure and oxidative catalysis.
• Authors of publication: Liu, Hai-Jie; Gil-Sepulcre, Marcos; Francàs, Laia; Nolis, Pau; Parella, Teodor; Benet-Buchholz, Jordi; Fontrodona, Xavier; García-Antón, Jordi; Romero, Nuria; Llobet, Antoni; Escriche, Lluís; Bofill, Roger; Sala, Xavier
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 2829 - 2843
• a: 7.8526 ± 0.001 Å
• b: 12.5701 ± 0.0014 Å
• c: 16.1322 ± 0.0019 Å
• α: 75.184 ± 0.004°
• β: 79.085 ± 0.004°
• γ: 77.741 ± 0.004°
• Cell volume: 1488.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No