Information card for entry 7017236

Structure parameters

• Formula: C26 H31 Cu I N5 O4
• Calculated formula: C26 H31 Cu I N5 O4
• SMILES: [Cu]1(I)([n]2c3ccc4ccc5ccc([n]1c5c24)C(=O)NCCCOCCCCOCCCNC3=O)[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: 9.4406 ± 0.0005 Å
• b: 11.3913 ± 0.0006 Å
• c: 12.9336 ± 0.0007 Å
• α: 94.923 ± 0.001°
• β: 96.118 ± 0.001°
• γ: 97.922 ± 0.001°
• Cell volume: 1362.62 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0231
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No