Crystallography Open Database

Information card for entry 7237081

Preview

Coordinates	7237081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H14 Cl3 K N2 O13
Calculated formula	C6 H14 Cl3 K N2 O13
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	14.6921 ± 0.0005 Å
b	10.4526 ± 0.0004 Å
c	10.0448 ± 0.0003 Å
α	90°
β	91.171 ± 0.003°
γ	90°
Cell volume	1542.26 ± 0.09 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
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	0.1002
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.2048
Weighted residual factors for all reflections included in the refinement	0.2241
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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