Information card for entry 4089265

Structure parameters

• Formula: C14 H17 B N2 O2
• Calculated formula: C14 H17 B N2 O2
• SMILES: B1(C=CC(N(=O)=O)=CN1C)c1c(cc(cc1C)C)C
• Title of publication: Metal Nitrate Mediated Regioselective Nitration of BN-Substituted Arenes
• Authors of publication: Zhang, Ying; Dan, Wenyan; Fang, Xiangdong
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 9
• Pages of publication: 1677
• a: 8.4174 ± 0.0013 Å
• b: 15.627 ± 0.004 Å
• c: 21.286 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2799.9 ± 1.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No