Information card for entry 4342701

Structure parameters

• Formula: C28 H28 N2 O4 Ru
• Calculated formula: C28 H28 N2 O4 Ru
• SMILES: [Ru]123([O]=C(C)C=C(O1)C)([O]=C(C=C(O2)C)C)[N](c1ccccc1)=c1ccccc1=[N]3c1ccccc1
• Title of publication: Ancillary Ligand Control of Electronic Structure in o-Benzoquinonediimine-Ruthenium Complex Redox Series: Structures, Electron Paramagnetic Resonance (EPR), and Ultraviolet-Visible-Near-Infrared (UV-vis-NIR) Spectroelectrochemistry.
• Authors of publication: Das, Ankita; Ghosh, Prabir; Plebst, Sebastian; Schwederski, Brigitte; Mobin, Shaikh M.; Kaim, Wolfgang; Lahiri, Goutam Kumar
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 3376 - 3386
• a: 17.7067 ± 0.0005 Å
• b: 13.2377 ± 0.0004 Å
• c: 11.5138 ± 0.0003 Å
• α: 90°
• β: 106.376 ± 0.003°
• γ: 90°
• Cell volume: 2589.3 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0368
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No