Information card for entry 7150681

Structure parameters

• Formula: C39 H20 Cl8 N6 O2
• Calculated formula: C39 H20 Cl8 N6 O2
• SMILES: c1ccc(C(=c2ccc([C@@]3(C(=O)C(=C(C(=O)[C@]3(c3ccc(=C(c4ccc[nH]4)c4c(cccc4Cl)Cl)n3)C#N)Cl)Cl)C#N)n2)c2c(cccc2Cl)Cl)[nH]1.C(Cl)Cl.c1ccc(C(=c2ccc([C@]3(C(=O)C(=C(C(=O)[C@@]3(c3ccc(=C(c4ccc[nH]4)c4c(cccc4Cl)Cl)n3)C#N)Cl)Cl)C#N)n2)c2c(cccc2Cl)Cl)[nH]1.C(Cl)Cl
• Title of publication: Facile synthesis of dicyanovinyl-di(meso-aryl)dipyrromethenes via a dipyrromethene–DDQ adduct
• Authors of publication: Shin, Ji-Young; Patrick, Brian O.; Dolphin, David
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 2032 - 2035
• a: 11.2796 ± 0.0018 Å
• b: 12.066 ± 0.002 Å
• c: 14.734 ± 0.002 Å
• α: 83.1 ± 0.008°
• β: 79.807 ± 0.008°
• γ: 89.782 ± 0.008°
• Cell volume: 1959 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No