Information card for entry 1514923

Structure parameters

• Formula: C16 H12 B F2 N3
• Calculated formula: C16 H14 B F2 N3
• SMILES: [B]1(F)([n]2c(=C(c3ccc(C)cc3)c3n1c(N)cc3)ccc2)F
• Title of publication: BODIPY based colorimetric fluorescent probe for selective thiophenol detection: theoretical and experimental studies.
• Authors of publication: Kand, Dnyaneshwar; Mishra, Pratyush Kumar; Saha, Tanmoy; Lahiri, Mayurika; Talukdar, Pinaki
• Journal of publication: The Analyst
• Year of publication: 2012
• Journal volume: 137
• Journal issue: 17
• Pages of publication: 3921 - 3924
• a: 15.746 ± 0.003 Å
• b: 8.9776 ± 0.0018 Å
• c: 10.2886 ± 0.0019 Å
• α: 90°
• β: 99.12 ± 0.004°
• γ: 90°
• Cell volume: 1436 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No