Information card for entry 4131967

Structure parameters

• Formula: C18 H23 N5 O6 S2
• Calculated formula: C18 H23 N5 O6 S2
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].c1c(N)[nH+]c([nH+]c1N)N.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: 11.6451 ± 0.0007 Å
• b: 8.0014 ± 0.0004 Å
• c: 22.6883 ± 0.0012 Å
• α: 90°
• β: 91.37 ± 0.005°
• γ: 90°
• Cell volume: 2113.4 ± 0.2 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: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No