Information card for entry 7055846

Structure parameters

• Formula: C53 H46 As2 N4 O Ru S
• Calculated formula: C53 H46 As2 N4 O Ru S
• SMILES: [RuH]1([As](c2ccccc2)(c2ccccc2)c2ccccc2)([As](c2ccccc2)(c2ccccc2)c2ccccc2)(SC(=[N]1/N=C/c1cc2c3ccccc3n(c2cc1)CC)N)C#[O]
• Title of publication: Steric control on the coordination behaviour of carbazole thiosemicarbazones towards [RuH(Cl)(CO)(AsPh3)3]: a combined experimental and theoretical study
• Authors of publication: Raj Kumar, Ramasamy; Ramesh, Rengan; Małecki, Jan Grzegorz
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 10084
• a: 15.7722 ± 0.0007 Å
• b: 17.7021 ± 0.0007 Å
• c: 17.77 ± 0.0007 Å
• α: 90°
• β: 97.681 ± 0.002°
• γ: 90°
• Cell volume: 4916.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• 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: 0.1288
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No