Information card for entry 4508559

Structure parameters

• Common name: PCH469
• Formula: C57 H65 Cd N5 O12
• Calculated formula: C51 H42 Cd N3 O9
• 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: 15.8642 ± 0.0004 Å
• b: 15.8642 ± 0.0004 Å
• c: 42.9758 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10815.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No