Information card for entry 7018766

Structure parameters

• Formula: C16 H10 B Br3 F2 N2 O
• Calculated formula: C16 H10 B Br3 F2 N2 O
• SMILES: Brc1n2[B](F)(F)[n]3c(=C(c2cc1)c1ccc(OC)cc1)cc(Br)c3Br
• Title of publication: Brominated boron dipyrrins: synthesis, structure, spectral and electrochemical properties
• Authors of publication: Lakshmi, V.; Ravikanth, M.
• Journal of publication: Dalton Transactions
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 19
• Pages of publication: 5903
• a: 8.2231 ± 0.001 Å
• b: 10.6391 ± 0.001 Å
• c: 10.7273 ± 0.0006 Å
• α: 105.58 ± 0.007°
• β: 92.262 ± 0.007°
• γ: 106.758 ± 0.009°
• Cell volume: 858.64 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No