Information card for entry 4083146

Structure parameters

• Common name: [(η^5^-C~5~Me~5~)Ru{PyNHP(^i^Pr~2~)CH=CHC~6~H~4~Br}Cl][BF~4~]H~2~O
• Chemical name: {η^2^-[2-(4-Bromo-phenyl)-vinyl]-di(isopropyl)-(pyridin-2-yl-amine)- phosphonium-κ^1^ N}-chloro-(η^5^-pentamethylcyclopentadienyl)-ruthenium(II) tetrafluoroborate hydrate
• Formula: C29 H42 B Br Cl F4 N2 O P Ru
• Calculated formula: C29 H42 B Br Cl F4 N2 O1.01 P Ru
• Title of publication: Counteranion-Dependent Reaction Pathways in the Protonation of Cationic Ruthenium‒Vinylidene Complexes
• Authors of publication: Jiménez-Tenorio, Manuel; Puerta, M. Carmen; Valerga, Pedro; Ortuño, Manuel A.; Ujaque, Gregori; Lledós, Agust\?í
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 10
• Pages of publication: 2549
• a: 7.9304 ± 0.0016 Å
• b: 11.059 ± 0.002 Å
• c: 18.655 ± 0.004 Å
• α: 83.25 ± 0.03°
• β: 82.86 ± 0.03°
• γ: 87.94 ± 0.03°
• Cell volume: 1611.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No