Information card for entry 4119790

Structure parameters

• Chemical name: Bromo-bridged rhenium mononitrosyl tris(pentafluorophenyl)boron-formato bis(triisopropylphosphine) dimer
• Formula: C74 H86 B2 Br2 F30 N2 O6 P4 Re2
• Calculated formula: C74 H86 B2 Br2 F30 N2 O6 P4 Re2
• SMILES: C(C)([P](C(C)C)(C(C)C)[Re]1(N=O)([P](C(C)C)(C(C)C)C(C)C)([O]=CO[B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(c(c(c(c2F)F)F)F)F)[Br][Re](N=O)([O]=CO[B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(c(c(c(c2F)F)F)F)F)([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)[Br]1)C
• Title of publication: Catalytic CO2 Activation Assisted by Rhenium Hydride/B(C6F5)3 Frustrated Lewis Pairs-Metal Hydrides Functioning as FLP Bases
• Authors of publication: Yanfeng Jiang; Olivier Blacque; Thomas Fox; Heinz Berke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 7751 - 7760
• a: 13.346 ± 0.0007 Å
• b: 13.8548 ± 0.0003 Å
• c: 13.9495 ± 0.0007 Å
• α: 66.714 ± 0.004°
• β: 67.003 ± 0.005°
• γ: 88.786 ± 0.003°
• Cell volume: 2153.7 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No