Information card for entry 4125988

Structure parameters

• Formula: C45.5 H47 B F10 O2 Zr
• Calculated formula: C45.5 H47 B F10 O2 Zr
• 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: 17.461 ± 0.0006 Å
• b: 10.2956 ± 0.0004 Å
• c: 23.0488 ± 0.0008 Å
• α: 90°
• β: 99.715 ± 0.002°
• γ: 90°
• Cell volume: 4084.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No