Information card for entry 7126335

Structure parameters

• Formula: C128.5 H124 Cu4 N7 O29
• Calculated formula: C114.1 H91.6 Cu4 N3.4 O25.4
• Title of publication: Hysteresis in the gas sorption isotherms of metal-organic cages accompanied by subtle changes in molecular packing.
• Authors of publication: Craig, Gavin A.; Larpent, Patrick; Urabe, Hinano; Legrand, Alexandre; Bonneau, Mickaele; Kusaka, Shinpei; Furukawa, Shuhei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 25
• Pages of publication: 3689 - 3692
• a: 14.2345 ± 0.0003 Å
• b: 29.3603 ± 0.0005 Å
• c: 16.598 ± 0.0004 Å
• α: 90°
• β: 111.254 ± 0.003°
• γ: 90°
• Cell volume: 6465 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No