Information card for entry 1571884

Structure parameters

• Chemical name: phenyl(p-tolyl)methanone (absorbed in crystalline sponge)
• Formula: C95.17 H67.86 I12 N24 O1.65 Zn6
• Calculated formula: C95.1714 H67.8612 I12 N24 O1.6551 Zn6
• Title of publication: Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.
• Authors of publication: Carroll, Robert C.; Coles, Simon J.
• Journal of publication: IUCrJ
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 4
• a: 15.0552 ± 0.0006 Å
• b: 18.943 ± 0.0007 Å
• c: 30.8258 ± 0.0009 Å
• α: 99.996 ± 0.003°
• β: 93.338 ± 0.003°
• γ: 110.091 ± 0.003°
• Cell volume: 8064.7 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2155
• Residual factor for significantly intense reflections: 0.1831
• Weighted residual factors for significantly intense reflections: 0.5043
• Weighted residual factors for all reflections included in the refinement: 0.5273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No