Information card for entry 1571882

Structure parameters

• Chemical name: phenyl(p-tolyl)methanone (absorbed in crystalline sponge)
• Formula: C252.44 H188.95 I24 N48 O7.74 Zn12
• Calculated formula: C252.444 H188.952 I24.0002 N48 O7.746 Zn12.0001
• 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: 18.8343 ± 0.0003 Å
• b: 29.6438 ± 0.0005 Å
• c: 32.8648 ± 0.0005 Å
• α: 67.924 ± 0.001°
• β: 74.74 ± 0.001°
• γ: 73.01 ± 0.001°
• Cell volume: 16016.3 ± 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: 0.129
• Residual factor for significantly intense reflections: 0.1089
• Weighted residual factors for significantly intense reflections: 0.3369
• Weighted residual factors for all reflections included in the refinement: 0.3547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No