Crystallography Open Database

Information card for entry 7237080

Preview

Coordinates	7237080.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	PAP-1
Formula	C4 H12 Cl3 N2 Na O12
Calculated formula	C4 H12 Cl3 N2 Na O12
SMILES	C1C[NH2+]CC[NH2+]1.O=Cl(=O)(=O)[O-].[Na+].O=Cl(=O)(=O)[O-].[O-]Cl(=O)(=O)=O
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	10.1521 ± 0.0002 Å
b	9.7195 ± 0.0002 Å
c	13.1621 ± 0.0003 Å
α	90°
β	91.9 ± 0.002°
γ	90°
Cell volume	1298.03 ± 0.05 Å³
Cell temperature	223 ± 0.1 K
Ambient diffraction temperature	223 ± 0.1 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	0.0808
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7237080.cif