Information card for entry 4348897

Structure parameters

• Formula: C56 H44 Cl N2 O2 P2 Ru S2
• Calculated formula: C56 H44 Cl N2 O2 P2 Ru S2
• SMILES: [Ru]1([P](c2ccccc2)(c2ccccc2)c2[c]cccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Cl)(SC(=[N]1/N=C/c1c(O)ccc2ccccc12)SCc1ccccc1)C#[O]
• Title of publication: Unprecedented formation of organo-ruthenium(ii) complexes containing 2-hydroxy-1-naphthaldehyde S-benzyldithiocarbazate: synthesis, X-ray crystal structure, DFT study and their biological activities in vitro
• Authors of publication: Vijayan, Paranthaman; Viswanathamurthi, Periasamy; Sugumar, Paramasivam; Ponnuswamy, Mondikalipudur Nanjappagounder; Balakumaran, Manickam Dakshinamoorthi; Kalaichelvan, Pudupalayam Thangavelu; Velmurugan, Krishnaswamy; Nandhakumar, Raju; Butcher, Ray Jay
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 620
• a: 14.1173 ± 0.0005 Å
• b: 14.4593 ± 0.0008 Å
• c: 14.6783 ± 0.0008 Å
• α: 88.9 ± 0.002°
• β: 71.657 ± 0.002°
• γ: 85.455 ± 0.002°
• Cell volume: 2835 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No