Information card for entry 7055847

Structure parameters

• Formula: C61 H51 As2 N5 O Ru S
• Calculated formula: C61 H51 As2 N5 O Ru S
• SMILES: [Ru]12(c3c(C=[N]2N=C(S1)Nc1ccccc1)cc1c(n(c2ccccc12)CC)c3)([As](c1ccccc1)(c1ccccc1)c1ccccc1)([As](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].N#CC
• 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: 12.3121 ± 0.0007 Å
• b: 13.7064 ± 0.0007 Å
• c: 17.7353 ± 0.0009 Å
• α: 86.508 ± 0.004°
• β: 71.243 ± 0.005°
• γ: 67.212 ± 0.005°
• Cell volume: 2605.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0927
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No