Information card for entry 1566585

Structure parameters

• Formula: C63 H78 I6 N12 Zn3
• Calculated formula: C63 H78 I6 N12 Zn3
• Title of publication: The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges
• Authors of publication: Meurer, Florian; von Essen, Carolina; Kühn, Clemens; Puschmann, Horst; Bodensteiner, Michael
• Journal of publication: IUCrJ
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 3
• a: 34.5713 ± 0.0005 Å
• b: 15.1587 ± 0.0003 Å
• c: 29.5198 ± 0.0005 Å
• α: 90°
• β: 100.649 ± 0.0014°
• γ: 90°
• Cell volume: 15203.6 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2452
• Weighted residual factors for all reflections included in the refinement: 0.2507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No