Information card for entry 4032883

Structure parameters

• Formula: C60 H58 B F2 N3 O8
• Calculated formula: C60 H58 B F2 N3 O8
• SMILES: [B]1(F)(F)[n]2c(c3c(c2=Nc2c4c(c(c5ccc(cc5)OC)n12)c1c(c2c(c(c(cc42)OC)OC)OC)cc(cc1)C(C)(C)C)c1c(c2c3ccc(c2)C(C)(C)C)c(c(c(c1)OC)OC)OC)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: 12.386 ± 0.002 Å
• b: 14.229 ± 0.003 Å
• c: 16.434 ± 0.003 Å
• α: 104.736 ± 0.002°
• β: 98.092 ± 0.003°
• γ: 97.797 ± 0.003°
• Cell volume: 2728.3 ± 0.9 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: 0.1179
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.2325
• Weighted residual factors for all reflections included in the refinement: 0.2555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No