Information card for entry 7226219

Structure parameters

• Formula: C15 H9 B Br2 F2 N2 O
• Calculated formula: C15 H9 B Br2 F2 N2 O
• SMILES: c1ccc2C(=c3ccc[n]3[B](n12)(F)F)c1cc(c(c(c1)Br)O)Br
• Title of publication: Synthesis, structure, photophysical, electrochemical properties and antibacterial activity of brominated BODIPYs
• Authors of publication: Prasannan, Dijo; Raghav, Darpan; Subramaniam, Sujatha; Hareendrakrishna kumar, Haritha; K, Rathinasamy; Arunkumar, Chellaiah
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.5754 ± 0.0008 Å
• b: 15.3509 ± 0.0011 Å
• c: 9.375 ± 0.0005 Å
• α: 90°
• β: 112.989 ± 0.002°
• γ: 90°
• Cell volume: 1533.57 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No