Information card for entry 4134179

Structure parameters

• Formula: C28 H22
• Calculated formula: C28 H22
• SMILES: C12C(=CC3C(C=C1c1ccccc1)C3C=C2c1ccccc1)c1ccccc1
• 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: 14.6017 ± 0.001 Å
• b: 10.0834 ± 0.0007 Å
• c: 13.3292 ± 0.0008 Å
• α: 90°
• β: 90.884 ± 0.007°
• γ: 90°
• Cell volume: 1962.3 ± 0.2 ų
• Cell temperature: 149.9 ± 0.2 K
• Ambient diffraction temperature: 149.9 ± 0.2 K
• Number of distinct elements: 2
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No