Information card for entry 4304732

Structure parameters

• Formula: C34 H26 N8 Ru
• Calculated formula: C34 H26 N8 Ru
• SMILES: [Ru]1234([N](=Nc5[n]1cccc5)c1ccccc1N2c1ccccc1)[N](=Nc1[n]3cccc1)c1ccccc1N4c1ccccc1
• Title of publication: Singlet Diradical Complexes of Ruthenium and Osmium: Geometrical and Electronic Structures and their Unexpected Changes on Oxidation
• Authors of publication: Subhas Samanta; Priti Singh; Jan Fiedler; Stanislav Záliš; Wolfgang Kaim; Sreebrata Goswami
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1625 - 1633
• a: 10.3999 ± 0.0013 Å
• b: 16.029 ± 0.002 Å
• c: 16.665 ± 0.002 Å
• α: 90°
• β: 90.256 ± 0.002°
• γ: 90°
• Cell volume: 2778 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0939
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No