Information card for entry 7241350

Structure parameters

• Formula: C38 H46 Cl3 N3 O2 Ru S
• Calculated formula: C38 H46 Cl3 N3 O2 Ru S
• SMILES: c1(c(cccc1C(C)C)C(C)C)[N]1=C2C(c3cccc4cccc2c34)=[N](c2c(cccc2C(C)C)C(C)C)[Ru]1(N=O)(Cl)(Cl)Cl.CS(C)=O
• Title of publication: Non-covalent Sulfoxide…(Nitrosyl Group) Interactions Involving Coordinated Nitrosyl in a Ru(II) Nitrosyl Complex with α-Diimine Ligand: Structural and Computational Studies
• Authors of publication: Kia, Reza
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 12.2664 ± 0.0001 Å
• b: 25.5555 ± 0.0002 Å
• c: 14.0136 ± 0.0001 Å
• α: 90°
• β: 95.385 ± 0.001°
• γ: 90°
• Cell volume: 4373.51 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0641
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.288
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No