Information card for entry 7036210

Structure parameters

• Formula: C13 H10 B F2 N3
• Calculated formula: C13 H10 B F2 N3
• SMILES: F[B]1(F)[n]2cccc2=C(c2n1ccc2)c1[nH]ccc1
• 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: 16.361 ± 0.003 Å
• b: 10.108 ± 0.002 Å
• c: 7.399 ± 0.0015 Å
• α: 90°
• β: 110.88 ± 0.03°
• γ: 90°
• Cell volume: 1143.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No