Information card for entry 4342785

Structure parameters

• Formula: C46 H20 B Br F12 N6
• Calculated formula: C46 H20 B Br F12 N6
• SMILES: Brc1ccc(C2=c3[n](ccc3)[B](F)(F)n3c2cc(C2c4nc(=C(c5[nH]c(c6[nH]c(cc6)C(c6c(F)c(F)c(F)c(F)c6F)=c6[nH]c=2cc6)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)c3)cc1
• Title of publication: Corrole-BODIPY Dyads: Synthesis, Structure, and Electrochemical and Photophysical Properties.
• Authors of publication: Basumatary, Biju; Raja Sekhar, Adiki; Ramana Reddy, R. V.; Sankar, Jeyaraman
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 4257 - 4267
• a: 15.9618 ± 0.0019 Å
• b: 8.356 ± 0.001 Å
• c: 34.582 ± 0.004 Å
• α: 90°
• β: 113.041 ± 0.005°
• γ: 90°
• Cell volume: 4244.5 ± 0.9 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 6
• 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: 0.154
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No