Information card for entry 7121714

Structure parameters

• Formula: C14 H12 Cu3 O12 P2
• Calculated formula: C14 H12 Cu3 O12 P2
• Title of publication: Temperature controlled formation of polar copper phosphonates showing large dielectric anisotropy and a dehydration-induced switch from ferromagnetic to antiferromagnetic interactions.
• Authors of publication: Wang, Peng-Fei; Bao, Song-Song; Huang, Xin-Da; Akutagawa, T.; Zheng, Li-Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 49
• Pages of publication: 6276 - 6279
• a: 22.65 ± 0.003 Å
• b: 8.8845 ± 0.0011 Å
• c: 8.9245 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1795.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No