Information card for entry 7005204

Structure parameters

• Formula: C45 H69 Cl2 Cu2 N10 O10.5
• Calculated formula: C45 H69 Cl2 Cu2 N10 O10.5
• Title of publication: N-methylation of macrobicycles reduces encapsulation ability.
• Authors of publication: Derossi, Sofia; Farrell, David T.; Harding, Charles J.; McKee, Vickie; Nelson, Jane
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 18
• Pages of publication: 1762 - 1772
• a: 16.1316 ± 0.0011 Å
• b: 18.2444 ± 0.0013 Å
• c: 17.4585 ± 0.0012 Å
• α: 90°
• β: 92.086 ± 0.001°
• γ: 90°
• Cell volume: 5134.8 ± 0.6 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: 0.0732
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No