Information card for entry 7713846

Structure parameters

• Formula: C43 H37 Cl2 N P2 Ru S
• Calculated formula: C43 H37 Cl2 N P2 Ru S
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(N=C=S)[cH]5[cH]2[cH]3[cH]4[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: 20.3288 ± 0.001 Å
• b: 20.6729 ± 0.001 Å
• c: 8.8263 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3709.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No