Information card for entry 7713847

Structure parameters

• Formula: C42 H35 N P2 Ru Se
• Calculated formula: C42 H35 N P2 Ru Se
• SMILES: [Ru]1234([Se]C#N)([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[cH]5[cH]4[cH]3[cH]2[cH]15
• 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: 18.2161 ± 0.0014 Å
• b: 10.9631 ± 0.0008 Å
• c: 18.821 ± 0.0015 Å
• α: 90°
• β: 114.698 ± 0.002°
• γ: 90°
• Cell volume: 3414.8 ± 0.5 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No