Crystallography Open Database

Information card for entry 4517570

Preview

Coordinates	4517570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.16 H16 N4 S2
Calculated formula	C36.188 H16.188 N4 S1.812
Title of publication	Nucleation Control-Triggering Cocrystal Polymorphism of Charge-Transfer Complexes Differing in Physical and Electronic Properties.
Authors of publication	Jin, Jianqun; Wu, Shanyu; Ma, Yudong; Dong, Caiqiao; Wang, Wei; Liu, Xitong; Xu, Haixiao; Long, Guankui; Zhang, Mingtao; Zhang, Jing; Huang, Wei
Journal of publication	ACS applied materials & interfaces
Year of publication	2020
Journal volume	12
Journal issue	17
Pages of publication	19718 - 19726
a	11.9205 ± 0.0018 Å
b	16.126 ± 0.002 Å
c	13.885 ± 0.002 Å
α	90°
β	107.673 ± 0.012°
γ	90°
Cell volume	2543.1 ± 0.6 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
251419 (current)	2020-05-04	cif/ Updating files of 4517569, 4517570 Original log message: Adding full bibliography for 4517569--4517570.cif.	4517570.cif
250843	2020-04-16	cif/ Adding structures of 4517570 via cif-deposit CGI script.	4517570.cif