Crystallography Open Database

Information card for entry 7063853

Preview

Coordinates	7063853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H24 N24 O15
Calculated formula	C14 H24 N24 O15
Title of publication	A novel pentazolate with a delocalized cation and its cocrystal
Authors of publication	Zou, Jia; Zhang, Li; Chen, Zhengguo; Li, Haoran; Zhou, Qianzai; Wang, Xinyu; Huang, Ming; Yu, SiJia; Yang, Haijun
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	25
Pages of publication	10922 - 10927
a	11.917 ± 0.004 Å
b	16.287 ± 0.006 Å
c	30.181 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	5858 ± 4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1592
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
301060 (current)	2025-07-06	cif/ Updating files of 7063853, 7063854 Original log message: Adding full bibliography for 7063853--7063854.cif.	7063853.cif
300043	2025-06-11	cif/ Adding structures of 7063853, 7063854 via cif-deposit CGI script.	7063853.cif