Information card for entry 4131968

Structure parameters

• Formula: C16 H26 N5 O8 S2
• Calculated formula: C16 H26 N5 O8 S2
• SMILES: c1(ccccc1)S(=O)(=O)[O-].c1(ccccc1)S(=O)(=O)[O-].c1(cc([NH3+])[nH+]c([NH3+])[nH+]1)[NH3+].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: 9.9888 ± 0.0015 Å
• b: 10.2796 ± 0.0012 Å
• c: 12.3288 ± 0.0019 Å
• α: 68.939 ± 0.013°
• β: 79.698 ± 0.013°
• γ: 69.115 ± 0.012°
• Cell volume: 1101.9 ± 0.3 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: 0.0891
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1994
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No