Information card for entry 1566692

Structure parameters

• Common name: BODIPY-DCH
• Chemical name: 10-((2-aminocyclohexyl)iminio)-5,5-difluoro-5H,10H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-5-uide
• Formula: C15 H19 B F2 N4
• Calculated formula: C15 H19.0001 B F2 N4
• 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: 10.5675 ± 0.0008 Å
• b: 10.5675 ± 0.0008 Å
• c: 13.404 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1496.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No