Crystallography Open Database

Information card for entry 4518808

Preview

Coordinates	4518808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H5 Cl N6 O6
Calculated formula	C4 H5 Cl N6 O6
Title of publication	Self-Assembly of Nitrogen-Rich Heterocyclic Compounds with Oxidants for the Development of High-Energy Materials.
Authors of publication	Zheng, Yue; Qi, Xiujuan; Chen, Sitong; Song, Siwei; Zhang, Yaping; Wang, Kangcai; Zhang, Qinghua
Journal of publication	ACS applied materials & interfaces
Year of publication	2021
Journal volume	13
Journal issue	24
Pages of publication	28390 - 28397
a	6.519 ± 0.0003 Å
b	11.9913 ± 0.0004 Å
c	11.7693 ± 0.0004 Å
α	90°
β	91.414 ± 0.001°
γ	90°
Cell volume	919.74 ± 0.06 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.0742
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
266948 (current)	2021-07-04	cif/ Updating files of 4518807, 4518808, 4518809 Original log message: Adding full bibliography for 4518807--4518809.cif.	4518808.cif
266364	2021-06-11	cif/ Adding structures of 4518808 via cif-deposit CGI script.	4518808.cif