Information card for entry 4131969

Structure parameters

• Formula: C16 H17 N7 O10 S2
• Calculated formula: C16 H17 N7 O10 S2
• SMILES: c1(ccc(cc1)S(=O)(=O)[O-])N(=O)=O.c1(ccc(cc1)S(=O)(=O)[O-])N(=O)=O.c1(cc(N)[nH+]c(N)[nH+]1)N
• 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: 7.7154 ± 0.0005 Å
• b: 11.5739 ± 0.001 Å
• c: 12.5866 ± 0.0007 Å
• α: 68.866 ± 0.007°
• β: 83.563 ± 0.005°
• γ: 82.184 ± 0.006°
• Cell volume: 1036.19 ± 0.14 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: 0.0513
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No