Information card for entry 7242951

Structure parameters

• Formula: C13 H16 Cl2 N2 O8
• Calculated formula: C13 H16 Cl2 N2 O8
• Title of publication: Para‒ferroelectric phase transition induces an excellent second harmonic generation response and a prominent switchable dielectric constant change based on a metal-free ionic crystal
• Authors of publication: Han, Ding-Chong; Li, Yu-Kong; Liu, Yao; Tan, Yu-Hui; Tang, Yun-Zhi; Wei, Wen-Juan; Du, Peng-Kang; Zhang, Hao
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 31
• Pages of publication: 5306 - 5313
• a: 13.0155 ± 0.0007 Å
• b: 13.2744 ± 0.0007 Å
• c: 4.9013 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 846.81 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.197
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No