Information card for entry 1552294

Structure parameters

• Formula: C36 H30 I2 N2 O6
• Calculated formula: C36 H30 I2 N2 O6
• SMILES: Ic1c(O)cc(O)c(I)c1.O(c1ccc(/C=C/c2ccncc2)cc1)C(=O)C.O(c1ccc(/C=C/c2ccncc2)cc1)C(=O)C
• 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: 9.3954 ± 0.0009 Å
• b: 10.055 ± 0.002 Å
• c: 19.911 ± 0.002 Å
• α: 101.278 ± 0.005°
• β: 92.285 ± 0.005°
• γ: 111.552 ± 0.005°
• Cell volume: 1702.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0906
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No