Information card for entry 4128508

Structure parameters

• Formula: C44 H25 Cl4 N9 O9
• Calculated formula: C44 H25 Cl4 N9 O9
• SMILES: O1c2nc(nc(Oc3cc4Oc5nc(nc(Oc6cc1cc(Oc1nc(Oc(c4)c3)nc(n1)c1ccc(cc1)C=O)c6)n5)c1ccc(cc1)C=O)n2)c1ccc(cc1)C=O.ClCCl.ClCCl
• Title of publication: Cage Based Crystalline Covalent Organic Frameworks.
• Authors of publication: Ma, Jian-Xin; Li, Jian; Chen, Yi-Fan; Ning, Rui; Ao, Yu-Fei; Liu, Jun-Min; Sun, Junliang; Wang, De-Xian; Wang, Qi-Qiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 9
• Pages of publication: 3843 - 3848
• a: 12.538 ± 0.003 Å
• b: 18.879 ± 0.004 Å
• c: 19.6252 ± 0.0019 Å
• α: 91.044 ± 0.001°
• β: 105.987 ± 0.003°
• γ: 106.771 ± 0.002°
• Cell volume: 4251.6 ± 1.4 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.1198
• Residual factor for significantly intense reflections: 0.1015
• Weighted residual factors for significantly intense reflections: 0.2168
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No