Information card for entry 4131961

Structure parameters

• Formula: C12 H13 N3 O6 S
• Calculated formula: C12 H13 N3 O6 S
• SMILES: c1(ccc(cc1)O)S(=O)(=O)[O-].c1(ccc(cc1N(=O)=O)[NH3+])N
• 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: 7.4332 ± 0.001 Å
• b: 8.2644 ± 0.0011 Å
• c: 22.734 ± 0.003 Å
• α: 90°
• β: 96.542 ± 0.015°
• γ: 90°
• Cell volume: 1387.5 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1242
• 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