Information card for entry 7242956

Structure parameters

• Formula: C30 H22 Cu F6 O5 S
• Calculated formula: C30 H22 Cu F6 O5 S
• SMILES: [Cu]12([O]=C(C=C(O1)c1ccc3c(c1)cccc3)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)c1cc2ccccc2cc1)[O]=S(C)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: 8.3115 ± 0.0012 Å
• b: 12.3766 ± 0.0018 Å
• c: 14.844 ± 0.002 Å
• α: 68.362 ± 0.005°
• β: 86.264 ± 0.006°
• γ: 81.552 ± 0.006°
• Cell volume: 1403.9 ± 0.3 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: 0.0928
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No