Information card for entry 1555385

Structure parameters

• Formula: C30 H34 B2 F4 N4
• Calculated formula: C30 H34 B2 F4 N4
• SMILES: [B]1(F)(F)[n]2c(ccc2=Cc2c(c3c4c(c5C=c6ccc(C(C)(C)C)[n]6[B](F)(F)n5c4CCc3n12)C)C)C(C)(C)C
• Title of publication: Conformation-Restricted Partially and Fully Fused BODIPY Dimers as Highly Stable Near-Infrared Fluorescent Dyes.
• Authors of publication: Wang, Jun; Wu, Qinghua; Wang, Shaowu; Yu, Changjiang; Li, Jin; Hao, Erhong; Wei, Yun; Mu, Xiaolong; Jiao, Lijuan
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5360 - 5363
• a: 17.6404 ± 0.0015 Å
• b: 8.5702 ± 0.0008 Å
• c: 20.1377 ± 0.0017 Å
• α: 90°
• β: 114.568 ± 0.001°
• γ: 90°
• Cell volume: 2768.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No