Information card for entry 4302780

Structure parameters

• Formula: C40 H26 N6 O7 Ru Se
• Calculated formula: C40 H26 N6 O7 Ru Se
• SMILES: [Ru]123(Oc4cc5[Se]C6C(=Nc5cc4)C=CC(=O)C=6)([n]4c5ccccc5ccc4C(=O)N1c1cc(OC)c(OC)cc1N2C(=O)c1[n]3c2c(cc1)cccc2)N=O
• Title of publication: Photosensitization of Ruthenium Nitrosyls to Red Light with an Isoelectronic Series of Heavy-Atom Chromophores: Experimental and Density Functional Theory Studies on the Effects of O-, S- and Se-Substituted Coordinated Dyes
• Authors of publication: Michael J. Rose; Pradip K. Mascharak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6904 - 6917
• a: 10.7125 ± 0.0009 Å
• b: 20.9291 ± 0.0018 Å
• c: 15.3893 ± 0.0013 Å
• α: 90°
• β: 97.66 ± 0.001°
• γ: 90°
• Cell volume: 3419.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0459
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No