Information card for entry 7150683

Structure parameters

• Formula: C22 H11 Cl4 N3 O3
• Calculated formula: C22 H11 Cl4 N3 O3
• SMILES: C1(=O)C(=C(/C(=C(c2ccc(C(=c3ccc(n3)OC)c3c(cccc3Cl)Cl)[nH]2)\C#N)O1)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: 7.8137 ± 0.0008 Å
• b: 9.9057 ± 0.0011 Å
• c: 14.0837 ± 0.0016 Å
• α: 84.895 ± 0.005°
• β: 77.368 ± 0.005°
• γ: 81.828 ± 0.005°
• Cell volume: 1051 ± 0.2 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: 0.0381
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No