Information card for entry 7202203

Structure parameters

• Formula: C76 H56 Cu3 I6 N4 O14
• Calculated formula: C76 H56 Cu3 I6 N4 O14
• 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: 9.8652 ± 0.0004 Å
• b: 14.8494 ± 0.0006 Å
• c: 15.1177 ± 0.0006 Å
• α: 60.804 ± 0.0004°
• β: 87.3393 ± 0.0004°
• γ: 86.8946 ± 0.0004°
• Cell volume: 1929.93 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7977 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No