Information card for entry 7043729

Structure parameters

• Formula: C29 H29 Cl2 N5 O Ru
• Calculated formula: C29 H29 Cl2 N5 O Ru
• SMILES: [Ru]123(Cl)([n]4ccccc4c4cccc(c5cccc[n]25)[n]14)[n]1ccc(cc1c1cc(cc[n]31)C)C.[Cl-].CCO
• 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: 12.175 ± 0.0005 Å
• b: 14.2168 ± 0.0005 Å
• c: 15.7813 ± 0.0007 Å
• α: 90°
• β: 95.737 ± 0.004°
• γ: 90°
• Cell volume: 2717.9 ± 0.19 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No