Information card for entry 4134171

Structure parameters

• Formula: C16 H13 N O2
• Calculated formula: C16 H13 N O2
• SMILES: C12C(=CC3[C@H](C=C1)[C@@H]3C=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: 6.0297 ± 0.0002 Å
• b: 17.3499 ± 0.0005 Å
• c: 18.4258 ± 0.0007 Å
• α: 69.193 ± 0.003°
• β: 84.17 ± 0.003°
• γ: 86.052 ± 0.003°
• Cell volume: 1791.46 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No