Information card for entry 1559677

Structure parameters

• Common name: SHF-81
• Formula: C20 H22 Cd N4 O12
• Calculated formula: C20 H22 Cd N4 O12
• Title of publication: Multi-stimulus linear negative expansion of a breathing M(O₂CR)₄-node MOF.
• Authors of publication: Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee
• Journal of publication: Faraday discussions
• Year of publication: 2021
• Journal volume: 225
• Pages of publication: 133 - 151
• a: 13.9775 ± 0.0009 Å
• b: 13.9775 ± 0.0009 Å
• c: 13.0994 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2216.4 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.1196
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.2159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No