Information card for entry 4131974

Structure parameters

• Formula: C24 H22 N4 O12 S2
• Calculated formula: C24 H22 N4 O12 S2
• SMILES: c1(ccc(cc1)N(=O)=O)S(=O)(=O)[O-].c1(ccc(cc1O)c1ccc([NH3+])c(O)c1)[NH3+].c1(ccc(cc1)N(=O)=O)S(=O)(=O)[O-]
• Title of publication: Porosity Prediction through Hydrogen Bonding in Covalent Organic Frameworks.
• Authors of publication: Karak, Suvendu; Kumar, Sushil; Pachfule, Pradip; Banerjee, Rahul
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 15
• Pages of publication: 5138 - 5145
• a: 12.9855 ± 0.0009 Å
• b: 7.3929 ± 0.0005 Å
• c: 13.8095 ± 0.0008 Å
• α: 90°
• β: 100.742 ± 0.006°
• γ: 90°
• Cell volume: 1302.49 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No