Information card for entry 7115684

Structure parameters

• Formula: C46 H46 B2 Cl4 F6 N6 O2
• Calculated formula: C46 H46 B2 Cl4 F6 N6 O2
• Title of publication: Synthesis and optophysical properties of dimeric aza-BODIPY dyes with a push-pull benzodipyrrolidone core
• Authors of publication: Yafei Wang; Long Chen; Reda M. El-Shishtawy; Saadullah G. Aziz; Klaus Mullen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 11540
• a: 4.7273 ± 0.0004 Å
• b: 19.711 ± 0.001 Å
• c: 25.1808 ± 0.0019 Å
• α: 90°
• β: 97.316 ± 0.007°
• γ: 90°
• Cell volume: 2327.2 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.2451
• Residual factor for significantly intense reflections: 0.1847
• Weighted residual factors for significantly intense reflections: 0.4392
• Weighted residual factors for all reflections included in the refinement: 0.479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.445
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No