Information card for entry 4131990

Structure parameters

• Formula: C12 H12 Cl N3 O6 S
• Calculated formula: C12 H12 Cl N3 O6 S
• SMILES: c1(ccc(cc1)S(=O)(=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: 7.4388 ± 0.0005 Å
• b: 8.519 ± 0.0004 Å
• c: 12.2969 ± 0.0009 Å
• α: 90.408 ± 0.005°
• β: 107.029 ± 0.006°
• γ: 94.769 ± 0.005°
• Cell volume: 742.12 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No