Information card for entry 7045473

Structure parameters

• Formula: C34.9 H30.38 N5 O5.9 Ru
• Calculated formula: C34.904 H30.378 N5 O5.9 Ru
• 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: 13.5773 ± 0.001 Å
• b: 12.7565 ± 0.0009 Å
• c: 17.9162 ± 0.0012 Å
• α: 90°
• β: 100.516 ± 0.002°
• γ: 90°
• Cell volume: 3050.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.0562
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No