Information card for entry 7218943

Structure parameters

• Formula: C70 H55 F6 N3 O7 P2 Ru S2
• Calculated formula: C70 H55 F6 N3 O7 P2 Ru S2
• SMILES: C1(c2ccc(cc2)C)=[NH][Ru]2([CH]3=C(c4c(ccc5c4cccc5)[P]2(c2ccccc2)c2ccccc2)c2ccccc2C=C3)([N]#Cc2ccc(cc2)C)([N]#Cc2ccc(cc2)C)[P](c2ccccc2)(c2ccccc2)O1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Investigation of binap-based hydroxyphosphine arene–ruthenium(ii) complexes as catalysts for nitrile hydration
• Authors of publication: Tomás-Mendivil, Eder; Menéndez-Rodríguez, Lucía; Francos, Javier; Crochet, Pascale; Cadierno, Victorio
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 108
• Pages of publication: 63466
• a: 11.4467 ± 0.0003 Å
• b: 15.3307 ± 0.0006 Å
• c: 17.6643 ± 0.0006 Å
• α: 83.794 ± 0.003°
• β: 87.765 ± 0.002°
• γ: 86.541 ± 0.003°
• Cell volume: 3074.41 ± 0.18 ų
• Cell temperature: 123.6 K
• Ambient diffraction temperature: 123.6 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No