Information card for entry 4131977

Structure parameters

• Formula: C28 H32 N2 O8 S2
• Calculated formula: C28 H32 N2 O8 S2
• SMILES: Cc1ccc(S(=O)(=O)[O-])cc1.c1([NH3+])ccc(cc1OC)c1ccc([NH3+])c(OC)c1.Cc1ccc(cc1)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: 21.8681 ± 0.0014 Å
• b: 5.6881 ± 0.0003 Å
• c: 23.3203 ± 0.0015 Å
• α: 90°
• β: 101.161 ± 0.006°
• γ: 90°
• Cell volume: 2845.9 ± 0.3 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: 0.0942
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.2127
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No