Information card for entry 1566693

Structure parameters

• Common name: BODIPY-ICO
• Chemical name: 1-(5,5-difluoro-5H-4l4,5l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-10-yl)octahydro-2H-benzo[d]imidazol-2-one
• Formula: C16 H17 B F2 N4 O
• Calculated formula: C16 H17 B F2 N4 O
• 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: 6.9141 ± 0.0002 Å
• b: 9.2485 ± 0.0002 Å
• c: 12.7582 ± 0.0002 Å
• α: 93.651 ± 0.002°
• β: 101.649 ± 0.002°
• γ: 97.353 ± 0.002°
• Cell volume: 789.08 ± 0.03 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1335
• Residual factor for significantly intense reflections: 0.1281
• Weighted residual factors for significantly intense reflections: 0.2721
• Weighted residual factors for all reflections included in the refinement: 0.2738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No