Information card for entry 4120782

Structure parameters

• Formula: C8 H11 N O7
• Calculated formula: C8 H11 N O7
• SMILES: c1(cc(c(cc1O)C(=O)[O-])O)C(=O)O.[NH4+].O
• Title of publication: Selective Turn-On Ammonia Sensing Enabled by High-Temperature Fluorescence in Metal-Organic Frameworks with Open Metal Sites
• Authors of publication: Natalia B. Shustova; Anthony F. Cozzolino; Sebastian Reineke; Marc Baldo; Mircea Dincă
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13326 - 13329
• a: 6.7456 ± 0.0005 Å
• b: 9.0252 ± 0.0007 Å
• c: 9.4246 ± 0.0007 Å
• α: 101.161 ± 0.002°
• β: 110.622 ± 0.001°
• γ: 111.735 ± 0.002°
• Cell volume: 462.9 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No