Information card for entry 4126094

Structure parameters

• Formula: C26 H14 F4 O4
• Calculated formula: C26 H14 F4 O4
• SMILES: c1c(ccc(C(=O)OC)c1)C#Cc1c(F)c(F)c(C#Cc2ccc(C(=O)OC)cc2)c(F)c1F
• Title of publication: Functional Versatility of a Series of Zr Metal-Organic Frameworks Probed by Solid-State Photoluminescence Spectroscopy.
• Authors of publication: Marshall, Ross J.; Kalinovskyy, Yaroslav; Griffin, Sarah L.; Wilson, Claire; Blight, Barry A.; Forgan, Ross S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 17
• Pages of publication: 6253 - 6260
• a: 17.248 ± 0.012 Å
• b: 4.784 ± 0.003 Å
• c: 12.021 ± 0.008 Å
• α: 90°
• β: 93.881 ± 0.019°
• γ: 90°
• Cell volume: 989.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1925
• Residual factor for significantly intense reflections: 0.1301
• Weighted residual factors for significantly intense reflections: 0.3547
• Weighted residual factors for all reflections included in the refinement: 0.4055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.411
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No