Information card for entry 7036211

Structure parameters

• Formula: C14 H12 B F2 N3
• Calculated formula: C14 H12 B F2 N3
• SMILES: F[B]1(F)[n]2c(ccc2)=C(c2n(C)ccc2)c2n1ccc2
• Title of publication: Synthesis, structure, and spectral, electrochemical and fluoride sensing properties of meso-pyrrolyl boron dipyrromethene.
• Authors of publication: Umasekhar, Booruga; Ganapathi, Emandi; Chatterjee, Tamal; Ravikanth, Mangalampalli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 37
• Pages of publication: 16516 - 16527
• a: 8.531 ± 0.004 Å
• b: 9.714 ± 0.004 Å
• c: 15.674 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1298.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No