Information card for entry 7045478

Structure parameters

• Formula: C77 H70 F12 N10 O9 P1.98 Ru2
• Calculated formula: C77 H70 F12 N10 O9 P1.975 Ru2
• Title of publication: Cyclometalated ruthenium complexes with carboxylated ligands from a combined experimental/computational perspective.
• Authors of publication: Thoresen, Eirik Mydske; Balcells, David; Øien-Ødegaard, Sigurd; Hylland, Knut Tormodssønn; Tilset, Mats; Amedjkouh, Mohamed
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 8
• Pages of publication: 2589 - 2601
• a: 15.5215 ± 0.0008 Å
• b: 29.5909 ± 0.0015 Å
• c: 18.0996 ± 0.001 Å
• α: 90°
• β: 92.509 ± 0.001°
• γ: 90°
• Cell volume: 8305.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No