Information card for entry 1544458

Structure parameters

• Formula: C11 H11 Cl N2 O5
• Calculated formula: C11 H11 Cl N2 O5
• SMILES: O=C(O)c1ccc(cc1n1cc[nH+]c1)C(=O)O.[Cl-].O
• Title of publication: Postsynthetic ionization of an imidazole-containing metal-organic framework for the cycloaddition of carbon dioxide and epoxides.
• Authors of publication: Liang, Jun; Chen, Rui-Ping; Wang, Xiu-Yun; Liu, Tao-Tao; Wang, Xu-Sheng; Huang, Yuan-Biao; Cao, Rong
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1570 - 1575
• a: 6.98145 ± 0.00013 Å
• b: 21.3099 ± 0.0004 Å
• c: 8.10016 ± 0.00014 Å
• α: 90°
• β: 97.9679 ± 0.0017°
• γ: 90°
• Cell volume: 1193.46 ± 0.04 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 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: 0.0306
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No