Information card for entry 1546609

Structure parameters

• Formula: C28 H25 B N3 O
• Calculated formula: C28 H25 B N3 O
• SMILES: O1c2c(c3n4c(C=c5[n](c(c(c5C)CC)C)[B]14c1cc[nH+]cc1)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: 18.38 ± 0.007 Å
• b: 28.155 ± 0.011 Å
• c: 8.802 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4555 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No