Information card for entry 7231174

Structure parameters

• Chemical name: 3,6-bis(4-chlorophenyl)-2,5-dipropyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione
• Formula: C24 H22 Cl2 N2 O2
• Calculated formula: C24 H22 Cl2 N2 O2
• Title of publication: Thermosalient effect of two polymorphs of a diketopyrrolopyrrole dye with different crystal systems and molecular arrangements
• Authors of publication: So, Hee-Soo; Minami, Takaya; Jindo, Takumi; Matsumoto, Shinya
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 36
• Pages of publication: 5317
• a: 11.31549 ± 0.00016 Å
• b: 9.66903 ± 0.00015 Å
• c: 9.86401 ± 0.00015 Å
• α: 90°
• β: 96.4687 ± 0.0013°
• γ: 90°
• Cell volume: 1072.35 ± 0.03 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No