Information card for entry 4131991

Structure parameters

• Formula: C12 H12 Cl N3 O5 S
• Calculated formula: C12 H12 Cl N3 O5 S
• SMILES: c1(ccccc1)S(=O)(=O)[O-].c1(cc(c(cc1N(=O)=O)[NH3+])Cl)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: 21.7735 ± 0.0006 Å
• b: 14.1989 ± 0.0004 Å
• c: 9.4343 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2916.71 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No