Information card for entry 7242986

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: 10.0975 ± 0.0003 Å
• b: 10.1452 ± 0.0004 Å
• c: 10.8422 ± 0.0005 Å
• α: 63.157 ± 0.004°
• β: 70.317 ± 0.003°
• γ: 80.642 ± 0.003°
• Cell volume: 933.03 ± 0.07 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: 0.0556
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No