Information card for entry 4131989

Structure parameters

• Formula: C13 H14 Cl N3 O5 S
• Calculated formula: C13 H14 Cl N3 O5 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].c1(c(cc(c(c1)N(=O)=O)N)Cl)[NH3+]
• 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: 7.2666 ± 0.0009 Å
• b: 14.9473 ± 0.0014 Å
• c: 15.224 ± 0.002 Å
• α: 90°
• β: 99.744 ± 0.014°
• γ: 90°
• Cell volume: 1629.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0791
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No