Information card for entry 7202200

Structure parameters

• Formula: C52 H64 Cu2 I4 O20
• Calculated formula: C52 H64 Cu2 I4 O20
• 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: 10.391 ± 0.003 Å
• b: 11.641 ± 0.003 Å
• c: 13.688 ± 0.003 Å
• α: 76.709 ± 0.009°
• β: 79.697 ± 0.009°
• γ: 67.849 ± 0.008°
• Cell volume: 1484.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No