Information card for entry 1564096

Structure parameters

• Formula: C61 H45 N3 O P2 Ru S
• Calculated formula: C61 H45 N3 O P2 Ru S
• SMILES: [RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(N2c3c(SC2=N[N]1=Cc1c2ccc4c5c2c(ccc5ccc4)cc1)cccc3)C#[O]
• Title of publication: Ru(II) complexes containing (2-(pyren-1-ylmethylene)hydrazinyl)benzothiazole: Synthesis, solid-state structure, computational study and catalysis in N-alkylation reactions
• Authors of publication: Murugan, Kaliyappan; Vijayapritha, Subbarayan; Viswanathamurthi, Periasamy; Saravanan, Kandasamy; Vijayan, Paranthaman; Ojwach, Stephen O.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 512
• Pages of publication: 119864
• a: 10.6204 ± 0.001 Å
• b: 13.8955 ± 0.0012 Å
• c: 17.3879 ± 0.0016 Å
• α: 96.369 ± 0.004°
• β: 104.386 ± 0.004°
• γ: 96.658 ± 0.004°
• Cell volume: 2442.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1253
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2693
• Weighted residual factors for all reflections included in the refinement: 0.3009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No