Information card for entry 4134169

Structure parameters

• Formula: C22 H32 B2 O4
• Calculated formula: C22 H32 B2 O4
• SMILES: C12C(B3OC(C(O3)(C)C)(C)C)=C[C@H]3[C@@H](C=C1B1OC(C(O1)(C)C)(C)C)C3C=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: 16.4821 ± 0.0011 Å
• b: 11.7361 ± 0.0007 Å
• c: 12.1569 ± 0.0007 Å
• α: 90°
• β: 110.168 ± 0.007°
• γ: 90°
• Cell volume: 2207.4 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No