Information card for entry 4131964

Structure parameters

• Formula: C12 H13 N3 O5 S
• Calculated formula: C12 H13 N3 O5 S
• SMILES: c1(ccccc1)S(=O)(=O)[O-].c1(c(cc(cc1)[NH3+])N(=O)=O)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: 7.3537 ± 0.0003 Å
• b: 14.8454 ± 0.0011 Å
• c: 12.3215 ± 0.0005 Å
• α: 90°
• β: 94.038 ± 0.004°
• γ: 90°
• Cell volume: 1341.78 ± 0.13 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: 0.0622
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No