Information card for entry 4134175

Structure parameters

• Formula: C22 H16 N2 O4
• Calculated formula: C22 H16 N2 O4
• SMILES: C12C(=C[C@H]3[C@@H](C=C1c1ccc(cc1)N(=O)=O)C3C=C2)c1ccc(cc1)N(=O)=O
• 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: 10.598 ± 0.0004 Å
• b: 11.569 ± 0.0005 Å
• c: 14.0558 ± 0.0006 Å
• α: 90°
• β: 91.353 ± 0.004°
• γ: 90°
• Cell volume: 1722.88 ± 0.12 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: 0.1072
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No