Information card for entry 4125987

Structure parameters

• Formula: C29 H42 O Zr
• Calculated formula: C29 H42 O Zr
• SMILES: [ZrH]12345678(Oc9c(cc(cc9C)C)C)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[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: 8.494 ± 0.0002 Å
• b: 9.6405 ± 0.0004 Å
• c: 17.234 ± 0.0006 Å
• α: 80.409 ± 0.002°
• β: 89.735 ± 0.002°
• γ: 70.163 ± 0.002°
• Cell volume: 1306.88 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No