Information card for entry 4131973

Structure parameters

• Formula: C26 H28 N2 O8 S2
• Calculated formula: C26 H28 N2 O8 S2
• SMILES: c1(ccccc1)S(=O)(=O)[O-].c1(ccc(cc1OC)c1ccc([NH3+])c(OC)c1)[NH3+].c1(ccccc1)S(=O)(=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: 5.7205 ± 0.0006 Å
• b: 20.45 ± 0.002 Å
• c: 11.7153 ± 0.0011 Å
• α: 90°
• β: 102.871 ± 0.01°
• γ: 90°
• Cell volume: 1336.1 ± 0.2 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: 0.0783
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No