Crystallography Open Database

Information card for entry 4517887

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Structure parameters

Formula	C20 H26 N4 O6
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 F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517887.cif
255119	2020-08-07	cif/ Adding structures of 4517887 via cif-deposit CGI script.	4517887.cif