Information card for entry 1566584

Structure parameters

• Formula: C55 H42 I6 N12 O4 Zn3
• Calculated formula: C54.9998 H41.9996 I6 N12 O4 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: 34.4862 ± 0.0008 Å
• b: 15.0052 ± 0.0004 Å
• c: 31.125 ± 0.0007 Å
• α: 90°
• β: 101.958 ± 0.002°
• γ: 90°
• Cell volume: 15756.8 ± 0.7 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• 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: 0.1783
• Residual factor for significantly intense reflections: 0.1233
• Weighted residual factors for significantly intense reflections: 0.3944
• Weighted residual factors for all reflections included in the refinement: 0.4217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 1.39222 Å
• Diffraction radiation type: CuKβ
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No