Information card for entry 4032882

Structure parameters

• Formula: C60 H60 B Br2 F2 N3 O8
• Calculated formula: C60 H60 B Br2 F2 N3 O8
• SMILES: [B]1(F)([n]2c(c(c(c2=Nc2c(c(c(c3ccc(cc3)OC)n12)c1ccc(cc1)C(C)(C)C)c1c(Br)c(OC)c(OC)c(OC)c1)c1c(Br)c(OC)c(OC)c(OC)c1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)OC)F
• 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: 21.3351 ± 0.0017 Å
• b: 25.306 ± 0.002 Å
• c: 13.0491 ± 0.001 Å
• α: 90°
• β: 116.512 ± 0.001°
• γ: 90°
• Cell volume: 6304.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No