Information card for entry 7127643

Structure parameters

• Formula: C13 H17 Cu N O5 S
• Calculated formula: C13 H17 Cu N O5 S
• SMILES: [Cu]12([OH2])[N](=Cc3c(O2)c(OC)ccc3)C(CCSC)C(O1)=[O][Cu]12([OH2])[N](=Cc3c(O2)c(OC)ccc3)C(CCSC)C(O1)=[O]
• 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: 4.901 ± 0.0005 Å
• b: 9.8031 ± 0.0013 Å
• c: 15.0217 ± 0.0015 Å
• α: 98.809 ± 0.01°
• β: 90.521 ± 0.008°
• γ: 95.037 ± 0.009°
• Cell volume: 710.26 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No