Information card for entry 7248610

Structure parameters

• Formula: C9 H15 Cl N4 O4
• Calculated formula: C9 H15 Cl N4 O4
• SMILES: Cl(=O)(=O)(=O)[O-].[NH+]1(CCN([C@@H](C)C1)CC#N)CC#N
• Title of publication: A homochiral polar molecular piezoelectric material with phase transition and high piezoelectricity precisely designed by cyanomethyl group substitution
• Authors of publication: Yang, Shu-Jing; Bai, Yong-Ju; Qi, Jun-Chao; Huang, Xiao-Yun; Shen, Xin; Lu, Yan-Zi; Xia, Zhang-Tian; Lv, Hui-Peng; Liao, Wei-Qiang
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 2883 - 2890
• a: 13.9407 ± 0.0007 Å
• b: 7.4715 ± 0.0004 Å
• c: 18.8287 ± 0.0009 Å
• α: 90°
• β: 106.62 ± 0.005°
• γ: 90°
• Cell volume: 1879.23 ± 0.17 ų
• Cell temperature: 172.98 ± 0.1 K
• Ambient diffraction temperature: 172.98 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No