Information card for entry 7106911

Structure parameters

• Formula: C18 H10 F4 I2 N2
• Calculated formula: C18 H10 F4 I2 N2
• SMILES: c1(ccc(cc1)Nc1c(F)c(c(c(c1F)F)Nc1ccc(cc1)I)F)I
• Title of publication: Incorporation of zinc(II) porphyrins in polyaniline in its perigraniline form leading to polymers with the lowest band gap
• Authors of publication: Simon Lamare; Shawkat M. Aly; Daniel Fortin; Pierre D. Harvey
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 10942
• a: 5.793 ± 0.002 Å
• b: 8.312 ± 0.005 Å
• c: 36.68 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1766.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P n a a
• Hall space group symbol: -P 2ac 2bc
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No