Information card for entry 7109742

Structure parameters

• Formula: C35 H32 B2 F2 N2 S2
• Calculated formula: C35 H32 B2 F2 N2 S2
• SMILES: s1c(ccc1c1sc(cc1)C1=c2[n](ccc2)[B](F)(F)n2c1ccc2)B(c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C
• Title of publication: A borane-bithiophene-BODIPY triad: intriguing tricolor emission and selective fluorescence response towards fluoride ions
• Authors of publication: Samir Kumar Sarkar; Pakkirisamy Thilagar
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8558
• a: 17.249 ± 0.004 Å
• b: 8.0755 ± 0.0017 Å
• c: 22.638 ± 0.005 Å
• α: 90°
• β: 103.615 ± 0.014°
• γ: 90°
• Cell volume: 3064.7 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1202
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No