Information card for entry 4121778

Structure parameters

• Formula: C33 H22 Cu2 F4 N2 O8
• Calculated formula: C33 H22 Cu2 F4 N2 O8
• Title of publication: Gas permeation in a molecular crystal and space expansion.
• Authors of publication: Takasaki, Yuichi; Takamizawa, Satoshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 19
• Pages of publication: 6806 - 6809
• a: 16.7516 ± 0.0017 Å
• b: 9.7376 ± 0.0011 Å
• c: 11.798 ± 0.0012 Å
• α: 90°
• β: 118.328 ± 0.002°
• γ: 90°
• Cell volume: 1694 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No