Information card for entry 1551363

Structure parameters

• Formula: C18 H12 N2 O4 S2
• Calculated formula: C18 H12 N2 O4 S2
• SMILES: c1c2c3c(cc(cc3)N)S(=O)(=O)c2cc2c1S(=O)(=O)c1c2ccc(c1)N
• Title of publication: Sulfone-containing covalent organic frameworks for photocatalytic hydrogen evolution from water
• Authors of publication: Xiaoyan Wang; Linjiang Chen; Samantha Y. Chong; Marc A. Little; Yongzhen Wu; Wei-Hong Zhu; Rob Clowes; Yong Yan; Martijn A. Zwijnenburg; Reiner Sebastian Sprick; Andrew I. Cooper
• Journal of publication: Nature Chemistry
• Year of publication: 2018
• Journal volume: 10
• Pages of publication: 1180 - 1189
• a: 5.8666 ± 0.0002 Å
• b: 10.0313 ± 0.0003 Å
• c: 13.5015 ± 0.0004 Å
• α: 90°
• β: 97.082 ± 0.003°
• γ: 90°
• Cell volume: 788.5 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No