Information card for entry 4131988

Structure parameters

• Formula: C12 H11 Cl2 N3 O5 S
• Calculated formula: C12 H11 Cl2 N3 O5 S
• SMILES: c1(ccc(cc1)S(=O)(=O)[O-])N(=O)=O.c1(c(cc(c(c1)Cl)N)Cl)[NH3+]
• 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: 22.1231 ± 0.0007 Å
• b: 7.2432 ± 0.0003 Å
• c: 19.3126 ± 0.0006 Å
• α: 90°
• β: 100.197 ± 0.003°
• γ: 90°
• Cell volume: 3045.81 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No