Information card for entry 1566691

Structure parameters

• Common name: BODIPY-DACO
• Chemical name: 10-((2-acetamidocyclohexyl)iminio)-5,5-difluoro-5H,10H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-5-uide
• Formula: C17 H21 B F2 N4 O
• Calculated formula: C17 H21 B F2 N4 O
• SMILES: F[B]1(F)[n]2c(ccc2)=C(N[C@@H]2CCCC[C@H]2NC(=O)C)c2n1ccc2
• Title of publication: A molecular recognition platform for the simultaneous sensing of diverse chemical weapons
• Authors of publication: Zeng, Lintao; Chen, Tianhong; Zhu, Beitong; Koo, Seyoung; Tang, Yonghe; Lin, Weiying; James, Tony D.; Kim, Jong Seung
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 8.9883 ± 0.0016 Å
• b: 11.1112 ± 0.0016 Å
• c: 17.485 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1746.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No