Information card for entry 4517886

Structure parameters

• Formula: C5 H6 N O
• Calculated formula: C5 H6 N O
• Title of publication: Tunable Mechanical and Optoelectronic Properties of Organic Cocrystals by Unexpected Stacking Transformation from H- to J- and X-Aggregation
• Authors of publication: Ji, Wei; Xue, Bin; Bera, Santu; Guerin, Sarah; Liu, Yanqing; Yuan, Hui; Li, Qi; Yuan, Chengqian; Shimon, Linda J. W.; Ma, Qing; Kiely, Evan; Tofail, Syed A. M.; Si, Mingsu; Yan, Xuehai; Cao, Yi; Wang, Wei; Yang, Rusen; Thompson, Damien; Li, Junbai; Gazit, Ehud
• Journal of publication: ACS Nano
• Year of publication: 2020
• a: 9.128 ± 0.006 Å
• b: 7.415 ± 0.007 Å
• c: 14.724 ± 0.01 Å
• α: 90°
• β: 100.939 ± 0.014°
• γ: 90°
• Cell volume: 978.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No