Information card for entry 7713849

Structure parameters

• Formula: C38 H35 Cl2 N P2 Ru S
• Calculated formula: C38 H35 Cl2 N P2 Ru S
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)C)(N=C=S)[cH]5[cH]4[cH]3[cH]2[cH]15.ClCCl
• Title of publication: Phosphine Substitution and Linkage Isomerization in Cyclopentadienylruthenium bis(triphenylphosphine)thiocyanide and selenocyanide, CpRu(PPh3)2NCS and CpRu(PPh3)2SeCN
• Authors of publication: Dang, Duy-Khoi; Cehreli, Damla; Rich, Benjamin S.; Haas, Terry E.; Fronczek, Frank R.; Kirss, Rein
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 12.3722 ± 0.0004 Å
• b: 12.6828 ± 0.0004 Å
• c: 13.5552 ± 0.0004 Å
• α: 91.665 ± 0.002°
• β: 115.605 ± 0.002°
• γ: 112.079 ± 0.002°
• Cell volume: 1730.16 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0712
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No