Information card for entry 7242984

Structure parameters

• Formula: C21 H16 Cl2 N2 O2
• Calculated formula: C21 H16 Cl2 N2 O2
• SMILES: Clc1ccc(C2NC(=O)C3C=2C(=O)N(C=3c2ccc(Cl)cc2)CCC)cc1
• Title of publication: Chlorinated diketopyrrolopyrrole dye exhibits a three-step polymorphic transition with thermosalient effects
• Authors of publication: Kikuchi, Yusuke; Matsumoto, Shinya
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 34
• Pages of publication: 5882 - 5890
• a: 7.5775 ± 0.0009 Å
• b: 7.9456 ± 0.0008 Å
• c: 16.2096 ± 0.0013 Å
• α: 103.927 ± 0.008°
• β: 96.226 ± 0.008°
• γ: 104.186 ± 0.01°
• Cell volume: 903.71 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1124
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No