Information card for entry 4131982

Structure parameters

• Formula: C28 H32 N2 O6 S2
• Calculated formula: C28 H32 N2 O6 S2
• SMILES: c1(ccccc1)S(=O)(=O)[O-].c1(c(cc(cc1C)c1cc(c([NH3+])c(c1)C)C)C)[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: 15.3959 ± 0.0013 Å
• b: 7.2509 ± 0.0005 Å
• c: 23.9608 ± 0.0019 Å
• α: 90°
• β: 92.573 ± 0.006°
• γ: 90°
• Cell volume: 2672.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No