Information card for entry 4125502

Structure parameters

• Formula: C13 H15 N3 O5 S
• Calculated formula: C13 H15 N3 O5 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].c1(cc(ccc1N)[NH3+])N(=O)=O
• Title of publication: Constructing Ultraporous Covalent Organic Frameworks in Seconds via an Organic Terracotta Process.
• Authors of publication: Karak, Suvendu; Kandambeth, Sharath; Biswal, Bishnu P.; Sasmal, Himadri Sekhar; Kumar, Sushil; Pachfule, Pradip; Banerjee, Rahul
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 5
• Pages of publication: 1856 - 1862
• a: 6.7115 ± 0.0002 Å
• b: 12.5511 ± 0.0003 Å
• c: 17.2878 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1456.27 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No