Information card for entry 7713848

Structure parameters

• Formula: C37 H33 N P2 Ru Se
• Calculated formula: C37 H33 N P2 Ru Se
• 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: 13.1668 ± 0.0009 Å
• b: 21.2752 ± 0.0012 Å
• c: 11.1139 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3113.3 ± 0.3 ų
• Cell temperature: 150 ± 0.5 K
• Ambient diffraction temperature: 150 ± 0.5 K
• Number of distinct elements: 6
• 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: 0.1508
• Residual factor for significantly intense reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.2107
• Weighted residual factors for all reflections included in the refinement: 0.227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No