Information card for entry 7120765

Structure parameters

• Formula: C69 H116 Cl6 N2 O33 Pd
• Calculated formula: C69 H116 Cl6 N2 O33 Pd
• Title of publication: Aza-capped cyclodextrins for intra-cavity metal complexation
• Authors of publication: Sechet, D.; Kaya, Z.; Phan, T.-A.; Jouffroy, M.; Bentouhami, E.; Armspach, D.; Matt, D.; Toupet, L.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 28.2881 ± 0.0008 Å
• b: 29.3527 ± 0.0008 Å
• c: 10.8184 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8982.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No