Information card for entry 4120480

Structure parameters

• Formula: C63.67 H79.33 Cl7.33 N12
• Calculated formula: C60 H72 N12
• Title of publication: Controlling the crystallization of porous organic cages: molecular analogs of isoreticular frameworks using shape-specific directing solvents.
• Authors of publication: Hasell, Tom; Culshaw, Jamie L.; Chong, Samantha Y.; Schmidtmann, Marc; Little, Marc A.; Jelfs, Kim E.; Pyzer-Knapp, Edward O; Shepherd, Hilary; Adams, Dave J.; Day, Graeme M.; Cooper, Andrew I.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 4
• Pages of publication: 1438 - 1448
• a: 24.075 ± 0.002 Å
• b: 24.075 ± 0.002 Å
• c: 10.7146 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5378.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 143
• Hermann-Mauguin space group symbol: P 3
• Hall space group symbol: P 3
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No