Information card for entry 7229704

Structure parameters

• Formula: C50 H38 B F2 N3
• Calculated formula: C50 H38 B F2 N3
• SMILES: [B]1(F)(F)[n]2c(cc(c2=Nc2n1c(cc2c1ccccc1)c1ccc2c(c1)C(c1c2cccc1)(C)C)c1ccccc1)c1ccc2c(c1)C(c1c2cccc1)(C)C
• Title of publication: Tetraphenylethylene- and fluorene-functionalized near-infrared aza-BODIPY dyes for living cell imaging
• Authors of publication: Zhu, Li; Xie, Wensheng; Zhao, Lingyun; Zhang, Yongjie; Chen, Zhijian
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 88
• Pages of publication: 55839
• a: 17.671 ± 0.002 Å
• b: 11.6716 ± 0.0011 Å
• c: 18.446 ± 0.002 Å
• α: 90°
• β: 103.739 ± 0.002°
• γ: 90°
• Cell volume: 3695.6 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No