Crystallography Open Database

Information card for entry 7700456

Preview

Coordinates	7700456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H6 N12 O2
Calculated formula	C4 H6 N12 O2
Title of publication	Novel strategies for synthesizing energetic materials based on BTO with improved performances.
Authors of publication	Zhang, Jinhao; Jin, Bo; Peng, Rufang; Niu, Chunhuan; Xiao, Lipengcheng; Guo, Zhicheng; Zhang, Qingchun
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	31
Pages of publication	11848 - 11854
a	3.7991 ± 0.0001 Å
b	12.3968 ± 0.0004 Å
c	19.5608 ± 0.0006 Å
α	90°
β	90.308 ± 0.003°
γ	90°
Cell volume	921.24 ± 0.05 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0487
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
224375 (current)	2019-11-08	cif/ Updating files of 7700455, 7700456, 7700457, 7700458, 7700459 Original log message: Adding full bibliography for 7700455--7700459.cif.	7700456.cif
216766	2019-07-05	cif/ Adding structures of 7700455, 7700456, 7700457, 7700458, 7700459 via cif-deposit CGI script.	7700456.cif