Information card for entry 1552295

Structure parameters

• Formula: C36 H30 I2 N2 O6
• Calculated formula: C36 H30 I2 N2 O6
• SMILES: Ic1cc(I)c(O)cc1O.n1ccc(cc1)[C@H]1[C@@H](c2ccncc2)[C@H](c2ccc(cc2)OC(=O)C)[C@@H]1c1ccc(OC(=O)C)cc1
• Title of publication: Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds
• Authors of publication: Oburn, Shalisa M.; Sinnwell, Michael A.; Ericson, Devin P.; Reinheimer, Eric W.; Proserpio, Davide M.; Groeneman, Ryan H.; MacGillivray, Leonard
• Journal of publication: IUCrJ
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 6
• a: 21.7663 ± 0.001 Å
• b: 9.8526 ± 0.0005 Å
• c: 16.269 ± 0.0007 Å
• α: 90°
• β: 102.198 ± 0.002°
• γ: 90°
• Cell volume: 3410.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0627
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.2399 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No