Information card for entry 4126093

Structure parameters

• Formula: C30 H26 F2 N2 O6
• Calculated formula: C30 H26 F2 N2 O6
• SMILES: Fc1cc(c(F)cc1C#Cc1ccc(C(=O)O)cc1)C#Cc1ccc(C(=O)O)cc1.O=CN(C)C.O=CN(C)C
• 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: 9.5707 ± 0.0003 Å
• b: 11.0072 ± 0.0004 Å
• c: 13.723 ± 0.0005 Å
• α: 74.409 ± 0.003°
• β: 74.79 ± 0.003°
• γ: 75.265 ± 0.003°
• Cell volume: 1317.16 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No