Information card for entry 7120757

Structure parameters

• Formula: C33 H28 N4 O5 S4
• Calculated formula: C33 H28 N4 O5 S4
• Title of publication: Unprecedented rearrangement of diketopyrrolopyrroles leads to structurally unique chromophores
• Authors of publication: Vakuliuk, Olena; Shota, Ooi; Deperasińska, Irena; Staszewska-Krajewska, Olga; Banasiewicz, Marzena; Kozankiewicz, Boleslaw; Danylyuk, Oksana; Gryko, Daniel
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 11.015 ± 0.004 Å
• b: 12.958 ± 0.003 Å
• c: 13.124 ± 0.004 Å
• α: 66.192 ± 0.015°
• β: 67.724 ± 0.015°
• γ: 70.354 ± 0.015°
• Cell volume: 1548.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1434
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No