Information card for entry 4132369

Structure parameters

• Formula: C10 H12 N4 O2
• Calculated formula: C10 H12 N4 O2
• SMILES: c1cc(ccn1)/N=N/c1ccncc1.O.O
• Title of publication: Controlling Supramolecular Chirality of Two-Component Hydrogels by J- and H-Aggregation of Building Blocks.
• Authors of publication: Liu, Guofeng; Sheng, Jianhui; Wu, Hongwei; Yang, Chaolong; Yang, Guangbao; Li, Yongxin; Ganguly, Rakesh; Zhu, Liangliang; Zhao, Yanli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 20
• Pages of publication: 6467 - 6473
• a: 9.8903 ± 0.0007 Å
• b: 4.6929 ± 0.0003 Å
• c: 11.8569 ± 0.0009 Å
• α: 90°
• β: 96.707 ± 0.003°
• γ: 90°
• Cell volume: 546.56 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0882
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No