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Information card for entry 4517887
Preview
Coordinates | 4517887.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H26 N4 O6 |
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Calculated formula | C20 H26 N4 O6 |
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 | 12.216 ± 0.002 Å |
b | 14.294 ± 0.002 Å |
c | 11.882 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2074.8 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 21 |
Hermann-Mauguin space group symbol | C 2 2 2 |
Hall space group symbol | C 2 2 |
Residual factor for all reflections | 0.1051 |
Residual factor for significantly intense reflections | 0.0573 |
Weighted residual factors for significantly intense reflections | 0.1 |
Weighted residual factors for all reflections included in the refinement | 0.1145 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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