Information card for entry 7154864

Structure parameters

• Formula: C69 H78 Cl2 N4 O14
• Calculated formula: C69 H78 Cl2 N4 O14
• Title of publication: Solvatofluorochromic, non-centrosymmetric π-expanded diketopyrrolopyrrole.
• Authors of publication: Grzybowski, Marek; Jeżewski, Artur; Deperasińska, Irena; Friese, Daniel H.; Banasiewicz, Marzena; Hugues, Vincent; Kozankiewicz, Bolesław; Blanchard-Desce, Mireille; Gryko, Daniel T.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 2025 - 2033
• a: 16.4941 ± 0.0007 Å
• b: 16.4941 ± 0.0007 Å
• c: 24.5221 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6671.4 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 117
• Hermann-Mauguin space group symbol: P -4 b 2
• Hall space group symbol: P -4 -2ab
• Residual factor for all reflections: 0.1402
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.2164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No