Information card for entry 4125993

Structure parameters

• Formula: C48 H48 B F10 N O3 S Zr
• Calculated formula: C48 H48 B F10 N O3 S Zr
• SMILES: [Zr]12345678(Oc9c(cc(cc9C)C)C)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)(OS1=[N]([B](CO1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
• 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: 25.3643 ± 0.0014 Å
• b: 25.3643 ± 0.0014 Å
• c: 33.4936 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21548 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1085
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No