Information card for entry 4300223

Structure parameters

• Formula: C122.52 H160 Ba4 Co4 N8 O75
• Calculated formula: C122.4 H104 Ba4 Co4 N8 O75.28
• Title of publication: Metal-Assembled Cobalt(II) Resorc[4]arene-Based Cage Molecules That Reversibly Capture Organic Molecules from Water and Act as NMR Shift Reagents
• Authors of publication: O. Danny Fox; Jenny F.-Y. Leung; Jesse M. Hunter; N. Kent Dalley; Roger G. Harrison
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 783 - 790
• a: 20.118 ± 0.002 Å
• b: 20.118 ± 0.002 Å
• c: 54.351 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21998 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.197
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections: 0.3745
• Weighted residual factors for significantly intense reflections: 0.2586
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No