Information card for entry 4131971

Structure parameters

• Formula: C26 H26 N4 O12 S2
• Calculated formula: C26 H26 N4 O12 S2
• SMILES: c1(ccc(cc1)S(=O)(=O)[O-])N(=O)=O.c1(c([NH3+])ccc(c1)c1cc(OC)c([NH3+])cc1)OC.c1(ccc(cc1)S(=O)(=O)[O-])N(=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: 6.0303 ± 0.0006 Å
• b: 9.721 ± 0.0008 Å
• c: 12.4638 ± 0.0012 Å
• α: 98.012 ± 0.007°
• β: 94.549 ± 0.008°
• γ: 97.848 ± 0.007°
• Cell volume: 713.12 ± 0.12 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: 0.0604
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No