Information card for entry 7223992

Structure parameters

• Formula: C16 H13 N3 O3
• Calculated formula: C16 H13 N3 O3
• SMILES: O(c1ccc(c2[nH]c3c(n2)cccc3)cc1N(=O)=O)CC=C
• Title of publication: Metal-templated synthesis of intertwined, functionalized strands as precursors to molecularly woven materials
• Authors of publication: Wadhwa, Natasha R.; Hughes, Neil C.; Hachem, Jaafar A.; Mezei, Gellert
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.7624 ± 0.0001 Å
• b: 8.7624 ± 0.0001 Å
• c: 18.3758 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1410.89 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No