Information card for entry 7115683

Structure parameters

• Formula: C44 H44 B2 F4 N6 O2
• Calculated formula: C44 H44 B2 F4 N6 O2
• SMILES: c1c2n3[B]([n]4cccc(c4N=c3c(c2cc2n3[B]([n]4cccc(c4N=c3c(c3ccccc3)c12)OCCCCCC)(F)F)c1ccccc1)OCCCCCC)(F)F
• 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: 11.4702 ± 0.0006 Å
• b: 13.147 ± 0.0006 Å
• c: 14.9642 ± 0.0008 Å
• α: 113.625 ± 0.004°
• β: 95.348 ± 0.004°
• γ: 105.167 ± 0.004°
• Cell volume: 1944.7 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No