Information card for entry 7708084

Structure parameters

• Formula: C24 H20 Cu F2 N2 O5
• Calculated formula: C24 H20 Cu F2 N2 O5
• SMILES: [Cu](OC(=O)c1cc(F)ccc1)(OC(=O)c1cc(F)ccc1)([OH2])([n]1ccccc1)[n]1ccccc1
• Title of publication: Dipole Fluctuation and Structural Phase Transition in Hydrogen-Bonding Molecular Assemblies of Mononuclear CuII Complexes with Polar Fluorobenzoate Ligands
• Authors of publication: Takahashi, Kiyonori; Miyazaki, Yuji; Noro, Shin-ichiro; Nakano, Motohiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 6.09453 ± 0.00012 Å
• b: 46.205 ± 0.001 Å
• c: 23.6195 ± 0.0005 Å
• α: 90°
• β: 97.3809 ± 0.0012°
• γ: 90°
• Cell volume: 6596.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No