Crystallography Open Database

Information card for entry 7237079

Preview

Coordinates	7237079.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DAP-O12
Formula	C6 H14 Cl3 K N2 O13
Calculated formula	C6.0048 H14.0112 Cl3 K N2.0016 O13.0008
Title of publication	Optimizing the oxygen balance by changing the A-site cations in molecular perovskite high-energetic materials
Authors of publication	Chen, Shao-Li; Shang, Yu; He, Chun-Ting; Sun, Lin-Ying; Ye, Zi-Ming; Zhang, Wei-Xiong; Chen, Xiao-Ming
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	46
Pages of publication	7458
a	14.745 ± 0.003 Å
b	14.745 ± 0.003 Å
c	14.745 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3205.8 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	226
Hermann-Mauguin space group symbol	F m -3 c
Hall space group symbol	-F 4a 2 3
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
236809 (current)	2019-11-24	cif/ Adding structures of 7237079, 7237080, 7237081, 7237082 via cif-deposit CGI script.	7237079.cif