Crystallography Open Database

Information card for entry 7243758

Preview

Coordinates	7243758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 N14 O16
Calculated formula	C8 H12 N14 O16
Title of publication	Taming CL-20 through hydrogen bond interaction with nitromethane
Authors of publication	Zhang, Wenjin; Bao, Lingxiang; Fei, Teng; Lv, Penghao; Sun, Chenghui; Pang, Siping
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	46
Pages of publication	8099 - 8103
a	8.9053 ± 0.0018 Å
b	12.585 ± 0.003 Å
c	17.847 ± 0.004 Å
α	90°
β	90.73 ± 0.03°
γ	90°
Cell volume	2000 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1482
Weighted residual factors for all reflections included in the refinement	0.1848
Goodness-of-fit parameter for all reflections included in the refinement	1.187
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
271174 (current)	2021-12-07	cif/ Updating files of 7243758 Original log message: Adding full bibliography for 7243758.cif.	7243758.cif
270036	2021-10-20	cif/ Adding structures of 7243758 via cif-deposit CGI script.	7243758.cif