Information card for entry 4508557

Structure parameters

• Common name: PCH667
• Formula: C234 H286 Cd4 N16 O54
• Calculated formula: C222 H232 Cd4 N14 O38
• Title of publication: Enhancing Strategies for the Assembly of Metal‒Organic Systems with Inherent Cavity-Containing Calix[4]arenes
• Authors of publication: Cholewa, Piotr P.; Beavers, Christine M.; Teat, Simon J.; Dalgarno, Scott J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 5165
• a: 17.4037 ± 0.0006 Å
• b: 18.8062 ± 0.0007 Å
• c: 21.2318 ± 0.0007 Å
• α: 89.389 ± 0.002°
• β: 73.509 ± 0.002°
• γ: 65.333 ± 0.002°
• Cell volume: 6008.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No