Information card for entry 4134168

Structure parameters

• Formula: C16 H21 B O2
• Calculated formula: C16 H21 B O2
• SMILES: C12C(B3OC(C(O3)(C)C)(C)C)=CC3[C@@H](C=C1)[C@H]3C=C2
• Title of publication: Boronate Ester Bullvalenes.
• Authors of publication: Patel, Harshal D.; Tran, Thanh-Huyen; Sumby, Christopher J.; Pašteka, Lukáš F; Fallon, Thomas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 8
• Pages of publication: 3680 - 3685
• a: 13.6508 ± 0.0005 Å
• b: 6.5437 ± 0.0002 Å
• c: 16.043 ± 0.0005 Å
• α: 90°
• β: 96.376 ± 0.003°
• γ: 90°
• Cell volume: 1424.2 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0681
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No