Information card for entry 7043727

Structure parameters

• Formula: C30 H23 Cl F12 N5 O P Ru
• Calculated formula: C30 H23 Cl F12 N5 O P Ru
• Title of publication: Frontier orbitals of photosubstitutionally active ruthenium complexes: an experimental study of the spectator ligands’ electronic properties influence on photoreactivity
• Authors of publication: Jang, Hyo Jin; Hopkins, Samantha L.; Siegler, Maxime A.; Bonnet, Sylvestre
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 8.7205 ± 0.0002 Å
• b: 24.1351 ± 0.0006 Å
• c: 18.4535 ± 0.0003 Å
• α: 90°
• β: 101.672 ± 0.002°
• γ: 90°
• Cell volume: 3803.6 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No