Information card for entry 7052861

Structure parameters

• Formula: C28 H16 B Br2 F2 N3 S2
• Calculated formula: C28 H16 B Br2 F2 N3 S2
• SMILES: Brc1sc(c2n3c(N=c4[n]([B]3(F)F)c(c3sc(Br)cc3)cc4c3ccccc3)c(c2)c2ccccc2)cc1
• Title of publication: Thiophene-substituted aza-bodipy as a strategic synthon for the design of near-infrared dyes
• Authors of publication: Bellier, Quentin; Dalier, Fabrice; Jeanneau, Erwann; Maury, Olivier; Andraud, Chantal
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 768
• a: 14.606 ± 0.001 Å
• b: 14.212 ± 0.001 Å
• c: 25.06 ± 0.002 Å
• α: 90°
• β: 106.091 ± 0.007°
• γ: 90°
• Cell volume: 4998.2 ± 0.7 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0418
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.1129
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0071
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No