Information card for entry 7005206

Structure parameters

• Formula: C48 H74 Cl2 Cu2 N12 O11
• Calculated formula: C48 H72 Cl2 Cu2 N12 O11
• 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: 22.37 ± 0.003 Å
• b: 15.246 ± 0.002 Å
• c: 17.26 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5886.6 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.1375
• Residual factor for significantly intense reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.2214
• Weighted residual factors for all reflections included in the refinement: 0.245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No