Information card for entry 1507173

Structure parameters

• Formula: C18 H22 B2 F4 N2 O2
• Calculated formula: C18 H22 B2 F4 N2 O2
• SMILES: FB1(F)n2c(c(c(c2C)CC)C)C2=C(OB(O2)(F)F)c2n1c(c(c2C)CC)C
• Title of publication: Expanded bodipy dyes: anion sensing using a bodipy analog with an additional difluoroboron bridge.
• Authors of publication: Guliyev, Ruslan; Ozturk, Seyma; Sahin, Ertan; Akkaya, Engin U.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1528 - 1531
• a: 9.7443 ± 0.0002 Å
• b: 10.1539 ± 0.0003 Å
• c: 12.1132 ± 0.0004 Å
• α: 77.7851 ± 0.0049°
• β: 69.8663 ± 0.0039°
• γ: 85.1833 ± 0.0056°
• Cell volume: 1099.72 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2002
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.3719
• Weighted residual factors for all reflections included in the refinement: 0.245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No