Information card for entry 1545930

Structure parameters

• Formula: C29 H25 B N2 O
• Calculated formula: C29 H25 B N2 O
• SMILES: O1c2c(c3n4c(C=c5[n](c(c(c5C)CC)C)[B]14c1ccccc1)c1c3cccc1)cccc2
• Title of publication: Sterically Protected N2O-Type Benzopyrromethene Boron Complexes from Boronic Acids with Intense Red/Near-Infrared Fluorescence.
• Authors of publication: Chen, Na; Zhang, Wenjie; Chen, Shun; Wu, Qinghua; Yu, Changjiang; Wei, Yun; Xu, Yuekang; Hao, Erhong; Jiao, Lijuan
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 2026 - 2029
• a: 13.7906 ± 0.0019 Å
• b: 11.0012 ± 0.0015 Å
• c: 15.176 ± 0.002 Å
• α: 90°
• β: 106.407 ± 0.002°
• γ: 90°
• Cell volume: 2208.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.799
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No