Information card for entry 7017237

Structure parameters

• Formula: C49 H50 Cu2 I2 N4 O6
• Calculated formula: C49 H50 Cu2 I2 N4 O6
• Title of publication: Inhibiting copper(i) iodide aggregate assembly in the solid state via macrocyclic encapsulation.
• Authors of publication: Smith, David J.; Blake, Alexander J.; Wilson, Claire; Champness, Neil R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12257 - 12264
• a: 7.673 ± 0.002 Å
• b: 18.734 ± 0.004 Å
• c: 35.572 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5113 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No