Information card for entry 4032884

Structure parameters

• Formula: C54 H48 B F2 N3 O2
• Calculated formula: C54 H48 B F2 N3 O2
• SMILES: [B]1(F)(F)[n]2c(c3c(c2=Nc2c(cc(c4ccc(cc4)OC)n12)c1ccccc1c1ccc(cc1)C(C)(C)C)c1c(c2c3cc(cc2)C(C)(C)C)cccc1)c1ccc(cc1)OC
• Title of publication: [a]-Phenanthrene-Fused BF2 Azadipyrromethene (AzaBODIPY) Dyes as Bright Near-Infrared Fluorophores.
• Authors of publication: Sheng, Wanle; Cui, Jiuen; Ruan, Zheng; Yan, Lifeng; Wu, Qinghua; Yu, Changjiang; Wei, Yun; Hao, Erhong; Jiao, Lijuan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10341 - 10349
• a: 11.7012 ± 0.0015 Å
• b: 11.9793 ± 0.0015 Å
• c: 20.493 ± 0.003 Å
• α: 90.244 ± 0.002°
• β: 90.127 ± 0.002°
• γ: 116.904 ± 0.002°
• Cell volume: 2561.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1421
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.2205
• Weighted residual factors for all reflections included in the refinement: 0.2435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No