Information card for entry 4131975

Structure parameters

• Formula: C24 H26 N2 O9 S2
• Calculated formula: C24 H26 N2 O9 S2
• SMILES: c1(ccccc1)S(=O)(=O)[O-].c1(ccccc1)S(=O)(=O)[O-].c1(ccc(cc1O)c1ccc(c(c1)O)[NH3+])[NH3+].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: 7.7042 ± 0.0005 Å
• b: 12.1758 ± 0.0009 Å
• c: 13.3268 ± 0.001 Å
• α: 84.238 ± 0.006°
• β: 89.648 ± 0.005°
• γ: 83.067 ± 0.006°
• Cell volume: 1234.68 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No