Information card for entry 7017235

Structure parameters

• Formula: C28 H32 Cu I N4 O8
• Calculated formula: C28 H32 Cu I N4 O8
• SMILES: [Cu]123(I)([n]4c5ccc6ccc7ccc([n]1c7c46)C(=O)[O]3CCOCCOCCOCCOCC[O]2C5=O)[N]#CC.N#CC
• 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: 11.7823 ± 0.0009 Å
• b: 27.558 ± 0.002 Å
• c: 9.8575 ± 0.0008 Å
• α: 90°
• β: 109.276 ± 0.002°
• γ: 90°
• Cell volume: 3021.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No