Information card for entry 7218179

Structure parameters

• Chemical name: Tetrafluoro-1,4-diiodobenzene bis(N-(4-acetophenyl)-2-oxy-1-naphthaldiminato)-copper(ii)
• Formula: C44 H28 Cu F4 I2 N2 O4
• Calculated formula: C44 H28 Cu F4 I2 N2 O4
• SMILES: c12ccc3ccccc3c1C=[N](c1ccc(cc1)C(=O)C)[Cu]1(O2)[N](=Cc2c(ccc3ccccc23)O1)c1ccc(cc1)C(=O)C.Fc1c(I)c(F)c(F)c(I)c1F
• Title of publication: Synthesis of an extended halogen-bonded metal–organic structure in a one-pot mechanochemical reaction that combines covalent bonding, coordination chemistry and supramolecular synthesis
• Authors of publication: Cinčić, Dominik; Friščić, Tomislav
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 44
• Pages of publication: 10169
• a: 8.093 ± 0.005 Å
• b: 9.502 ± 0.005 Å
• c: 12.751 ± 0.005 Å
• α: 82.472 ± 0.005°
• β: 82.927 ± 0.005°
• γ: 86.586 ± 0.005°
• Cell volume: 963.8 ± 0.9 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No