Information card for entry 7052775

Structure parameters

• Formula: C22 H8 Cl2 F5 N3 O3
• Calculated formula: C22 H8 Cl2 F5 N3 O3
• SMILES: C1(=O)C(=C(C(=C(\c2ccc(C(=c3ccc(n3)OC)c3c(c(c(c(c3F)F)F)F)F)[nH]2)C#N)\O1)Cl)Cl
• Title of publication: Synthesis of a class of 5-((5-(pyrrol-2-yl-methylene)-pyrrol-2-yl)methylene)furan-2-ones and the formation of a furanone dipyrrin imino ether
• Authors of publication: Shin, Ji-Young; Dolphin, David
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 2483
• a: 7.0689 ± 0.0013 Å
• b: 9.6348 ± 0.0019 Å
• c: 16.074 ± 0.003 Å
• α: 94.959 ± 0.007°
• β: 95.467 ± 0.007°
• γ: 106.429 ± 0.007°
• Cell volume: 1037.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No