Information card for entry 4131992

Structure parameters

• Formula: C12 H11 Cl N4 O7 S
• Calculated formula: C12 H11 Cl N4 O7 S
• SMILES: c1(ccc(cc1)N(=O)=O)S(=O)(=O)[O-].c1(c(cc(c(c1)[NH3+])Cl)N)N(=O)=O
• 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: 7.3874 ± 0.0004 Å
• b: 9.6593 ± 0.0005 Å
• c: 11.6166 ± 0.0007 Å
• α: 74.226 ± 0.005°
• β: 82.828 ± 0.004°
• γ: 72.285 ± 0.004°
• Cell volume: 759.08 ± 0.08 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: 0.0896
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.2019
• Weighted residual factors for all reflections included in the refinement: 0.227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No