Information card for entry 4125992

Structure parameters

• Formula: C43 H43 B F10 O4 Zr
• Calculated formula: C43 H43 B F10 O4 Zr
• SMILES: [B]1(OC(=[O][Zr]23456789([c]%10([c]5([c]4([c]3([c]2%10C)C)C)C)C)(Oc2c(cc(cc2C)C)C)[c]2([c]6([c]7([c]8([c]92C)C)C)C)C)OC1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: CO-Reduction Chemistry: Reaction of a CO-Derived Formylhydridoborate with Carbon Monoxide, with Carbon Dioxide, and with Dihydrogen.
• Authors of publication: Jian, Zhongbao; Kehr, Gerald; Daniliuc, Constantin G.; Wibbeling, Birgit; Wiegand, Thomas; Siedow, Melanie; Eckert, Hellmut; Bursch, Markus; Grimme, Stefan; Erker, Gerhard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 9.1412 ± 0.0005 Å
• b: 14.1009 ± 0.0008 Å
• c: 18.1472 ± 0.0009 Å
• α: 87.086 ± 0.002°
• β: 85.124 ± 0.002°
• γ: 74.731 ± 0.002°
• Cell volume: 2247.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No