Information card for entry 4339031

Structure parameters

• Formula: C50 H44 Cl2 N4 P2 Ru
• Calculated formula: C50 H44 Cl2 N4 P2 Ru
• SMILES: [Ru]1(Cl)(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[N](Nc2ccccc2)=CC=[N]1Nc1ccccc1
• Title of publication: First ruthenium complex of glyoxalbis(N-phenyl)osazone (L(NHPh)H(2)): synthesis, x-ray structure, spectra, and density functional theory calculations of (L(NHPh)H(2))Ru(PPh(3))(2)Cl(2).
• Authors of publication: Roy, Amit Saha; Tuononen, Heikki M.; Rath, Sankar P.; Ghosh, Prasanta
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 5942 - 5948
• a: 14.4605 ± 0.001 Å
• b: 21.1321 ± 0.0014 Å
• c: 14.7606 ± 0.001 Å
• α: 90°
• β: 108.773 ± 0.001°
• γ: 90°
• Cell volume: 4270.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No