Information card for entry 1514372

Structure parameters

• Formula: C23 H27 B F2 N2 O
• Calculated formula: C23 H27 B F2 N2 O
• SMILES: n12[B]([n]3c(=C(c4ccc(O)cc4)c1c(c(c2C)CC)C)c(c(c3C)CC)C)(F)F
• Title of publication: A highly fluorescent pH sensing membrane for the alkaline pH range incorporating a BODIPY dye.
• Authors of publication: Hecht, Mandy; Kraus, Werner; Rurack, Knut
• Journal of publication: The Analyst
• Year of publication: 2013
• Journal volume: 138
• Journal issue: 1
• Pages of publication: 325 - 332
• a: 10.5132 ± 0.0016 Å
• b: 10.5783 ± 0.0016 Å
• c: 19.315 ± 0.002 Å
• α: 90°
• β: 97.647 ± 0.009°
• γ: 90°
• Cell volume: 2129 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0996
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No