Information card for entry 7202199

Structure parameters

• Formula: C34 H30 Cu2 I4 N2 O10
• Calculated formula: C34 H30 Cu2 I4 N2 O10
• SMILES: c1(cc(ccc1)I)C1=[O][Cu]234([Cu](O1)([O]=C(c1cc(ccc1)I)O2)([O]=CN(C)C)([O]=C(c1cc(ccc1)I)O3)OC(c1cc(ccc1)I)=[O]4)[O]=CN(C)C
• Title of publication: Competition between coordination network and halogen bond network formation: towards halogen-bond functionalised network materials using copper-iodobenzoate units
• Authors of publication: Smart, Paul; Espallargas, Guillermo Mínguez; Brammer, Lee
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 1335
• a: 44.405 ± 0.003 Å
• b: 10.6645 ± 0.0007 Å
• c: 17.5239 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8298.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No