Information card for entry 4125994

Structure parameters

• Formula: C30 H42 O3 Zr
• Calculated formula: C30 H42 O3 Zr
• SMILES: [Zr]12345678(Oc9c(cc(cc9C)C)C)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)OC=O
• 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: 9.8031 ± 0.0001 Å
• b: 18.0447 ± 0.0003 Å
• c: 15.3737 ± 0.0002 Å
• α: 90°
• β: 94.955 ± 0.001°
• γ: 90°
• Cell volume: 2709.35 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No