Information card for entry 7243196

Structure parameters

• Formula: C8 H5 Cl3 O
• Calculated formula: C8 H5 Cl3 O
• SMILES: Clc1c(C(=O)C)ccc(Cl)c1Cl
• Title of publication: A plastically bendable and polar organic crystal
• Authors of publication: Kusumoto, Sotaro; Sugimoto, Akira; Kosumi, Daisuke; Kim, Yang; Sekine, Yoshihiro; Nakamura, Masaaki; Hayami, Shinya
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 33
• Pages of publication: 5560 - 5563
• a: 3.6879 ± 0.0008 Å
• b: 11.923 ± 0.002 Å
• c: 9.13 ± 0.0018 Å
• α: 90°
• β: 97.392 ± 0.019°
• γ: 90°
• Cell volume: 398.12 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No