Information card for entry 7127645

Structure parameters

• Formula: C7 H14 F I3 N2 Zn
• Calculated formula: C7 H14 F I3 N2 Zn
• SMILES: C(F)[N+]12CC[N](CC1)(CC2)[Zn](I)(I)I
• Title of publication: A multiaxial molecular ferroelectric with record high <i>T</i>_C designed by intermolecular interaction modulation.
• Authors of publication: Li, Jun-Yi; Xu, Qiu-Ling; Ye, Si-Yu; Tong, Liang; Chen, Xiang; Chen, Li-Zhuang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 943 - 946
• a: 9.502 ± 0.0003 Å
• b: 12.1104 ± 0.0004 Å
• c: 12.4906 ± 0.0004 Å
• α: 90°
• β: 94.573 ± 0.002°
• γ: 90°
• Cell volume: 1432.76 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No