Information card for entry 7219001

Structure parameters

• Chemical name: (η^5^-cyclopentadienyl)-bis[4-(tetrahydro-1,4-oxazino)methyl]phosphine- bis(triphenylphosphine)-ruthenium(II) tetrafluoroborate
• Formula: C51 H56 B F4 N2 O2 P3 Ru
• Calculated formula: C51 H56 B F4 N2 O2 P3 Ru
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Ru]2345([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](CN1CCOCC1)CN1CCOCC1.[B](F)(F)(F)[F-]
• Title of publication: Unexpected formation of [Ru(η5-C5H5)(PH{CH2N(CH2CH2)2O}2)(PPh3)2]BF4 - the first „piano-stool” ruthenium complex bearing secondary aminomethylphosphane ligand
• Authors of publication: Płotek, Michał; Starosta, Radosław; Komarnicka, Urszula K.; Skórska-Stania, Agnieszka; Stochel, Grazyna; Kyzioł, Agnieszka; Jezowska-Bojczuk, Malgorzata
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 28.1859 ± 0.0001 Å
• b: 28.1859 ± 0.0001 Å
• c: 23.7177 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18842.4 ± 0.18 ų
• Cell temperature: 119.8 ± 0.5 K
• Ambient diffraction temperature: 119.8 ± 0.5 K
• Number of distinct elements: 8
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No