Crystallography Open Database

Information card for entry 4003839

Preview

Coordinates	4003839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2.67 H2.89 N0.22 O0.22 S0.22
Calculated formula	C2.66667 H2.88889 N0.222222 O0.222222 S0.222222
Title of publication	Isometric Thionated Naphthalene Diimides As Organic Cathodes for High Capacity Lithium Batteries
Authors of publication	Zhang, Bingjie; Zhang, Yueyan; Yang, Xiaodong; Li, Guoping; Zhang, Sikun; Zhang, Yanfeng; Yu, Demei; Liu, Zishun; He, Gang
Journal of publication	Chemistry of Materials
Year of publication	2020
Journal volume	32
Journal issue	24
Pages of publication	10575 - 10583
a	10.519 ± 0.0012 Å
b	17.848 ± 0.002 Å
c	11.6429 ± 0.0013 Å
α	90°
β	94.87 ± 0.001°
γ	90°
Cell volume	2178 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
260419 (current)	2021-01-04	cif/ Updating files of 4003839 Original log message: Adding full bibliography for 4003839.cif.	4003839.cif
259499	2020-12-04	cif/ Adding structures of 4003839 via cif-deposit CGI script.	4003839.cif