Information card for entry 4131984

Structure parameters

• Formula: C28 H32 N4 O11 S2
• Calculated formula: C28 H32 N4 O11 S2
• SMILES: c1(ccc(cc1)N(=O)=O)S(=O)(=O)[O-].c1(ccc(cc1)N(=O)=O)S(=O)(=O)[O-].c1(c(cc(cc1C)c1cc(c(c(c1)C)[NH3+])C)C)[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: 10.6823 ± 0.0015 Å
• b: 11.4435 ± 0.0014 Å
• c: 13.2985 ± 0.0017 Å
• α: 87.212 ± 0.01°
• β: 70.525 ± 0.012°
• γ: 81.733 ± 0.011°
• Cell volume: 1516.7 ± 0.4 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: 0.1224
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.238
• Weighted residual factors for all reflections included in the refinement: 0.2792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No