Information card for entry 7041838

Structure parameters

• Formula: C16 H16 F12 N6 P2
• Calculated formula: C16 H16 F12 N6 P2
• SMILES: Cn1cc[n+](c1)c1nnc([n+]2ccn(C)c2)c2ccccc12.[P](F)(F)(F)(F)(F)[F-].[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: 17.64 ± 0.06 Å
• b: 12.59 ± 0.04 Å
• c: 18.67 ± 0.06 Å
• α: 90°
• β: 101.23 ± 0.07°
• γ: 90°
• Cell volume: 4067 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.311
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2109
• Weighted residual factors for all reflections included in the refinement: 0.2944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No