Crystallography Open Database

Information card for entry 7062772

Preview

Coordinates	7062772.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H12 N18 O
Calculated formula	C4 H12 N18 O
Title of publication	Exploring high-energy and low-sensitivity energetic compounds based on experiments and DFT studies
Authors of publication	Li, Qiaoli; Li, Shenshen; Xiao, Jijun
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	42
Pages of publication	19523 - 19528
a	23.1895 ± 0.0012 Å
b	3.6111 ± 0.0002 Å
c	16.0327 ± 0.0009 Å
α	90°
β	93.365 ± 0.004°
γ	90°
Cell volume	1340.26 ± 0.13 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1808
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287380 (current)	2023-11-06	cif/ Updating files of 7062772 Original log message: Adding full bibliography for 7062772.cif.	7062772.cif
286632	2023-10-03	cif/ Adding structures of 7062772 via cif-deposit CGI script.	7062772.cif