Information card for entry 7060598

Structure parameters

• Formula: C53 H42 N7 O10 Zn
• Calculated formula: C53 H42 N7 O10 Zn
• Title of publication: Using geometric simulation software ‘GASP’ to model conformational flexibility in a family of zinc metal‒organic frameworks
• Authors of publication: Gee, William J.; Wells, Stephen A.; Teat, Simon J.; Raithby, Paul R.; Burrows, Andrew D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 8728 - 8737
• a: 16.5565 ± 0.0017 Å
• b: 14.5139 ± 0.0015 Å
• c: 21.112 ± 0.002 Å
• α: 90°
• β: 104.938 ± 0.002°
• γ: 90°
• Cell volume: 4901.8 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No