Information card for entry 1552292

Structure parameters

• Formula: C13 H11 N O
• Calculated formula: C13 H11 N O
• SMILES: Oc1ccc(cc1)/C=C/c1ccncc1
• 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: 23.354 ± 0.003 Å
• b: 5.6449 ± 0.0007 Å
• c: 7.7373 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1020 ± 0.2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No