Information card for entry 7242957

Structure parameters

• Formula: C25 H18 Cu F3 N O5
• Calculated formula: C25 H18 Cu F3 N O5
• SMILES: [Cu]12(Oc3c4[n]2cccc4ccc3)OC(=CC(=[O]1)c1cc2c(cc1)cccc2)C(F)(F)F.OC(=O)C
• Title of publication: Post-synthetic modification of supramolecular assemblies of β-diketonato Cu(ii) complexes: comparing and contrasting the molecular topology by crystal structure and quantum computational studies
• Authors of publication: Mahesha,; Pampa, K. J.; Karthik, C. S.; Hema, M. K.; Mallu, P.; Lokanath, N. K.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 24
• Pages of publication: 4344 - 4369
• a: 11.688 ± 0.002 Å
• b: 15.619 ± 0.003 Å
• c: 12.799 ± 0.003 Å
• α: 90°
• β: 107.847 ± 0.008°
• γ: 90°
• Cell volume: 2224.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No