Information card for entry 7231175

Structure parameters

• 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: 9.7334 ± 0.0002 Å
• b: 9.9244 ± 0.0002 Å
• c: 12.491 ± 0.0003 Å
• α: 89.585 ± 0.002°
• β: 69.561 ± 0.002°
• γ: 67.774 ± 0.002°
• Cell volume: 1035.74 ± 0.05 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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: 0.045
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No