Crystallography Open Database

Information card for entry 7226747

Preview

Coordinates	7226747.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	AP/18C6
Chemical name	cocrystal
Formula	C12 H28 Cl N O10
Calculated formula	C12 H28 Cl N O10
SMILES	Cl(=O)(=O)(=O)[O-].O1CCOCCOCCOCCOCCOCC1.[NH4+]
Title of publication	Cocrystals of ammonium perchlorate with a series of crown ethers: preparation, structures, and properties
Authors of publication	Cheng, Minmin; Liu, Xun; Luo, Qingping; Duan, Xiaohui; Pei, Chonghua
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	43
Pages of publication	8487
a	21.9447 ± 0.0009 Å
b	8.6823 ± 0.0003 Å
c	22.5551 ± 0.0011 Å
α	90°
β	118.257 ± 0.006°
γ	90°
Cell volume	3785.3 ± 0.3 Å³
Cell temperature	176.41 ± 0.1 K
Ambient diffraction temperature	176.41 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1616
Weighted residual factors for all reflections included in the refinement	0.1727
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
194155 (current)	2017-03-10	cif/7 Fixing some Z values and formulae.	7226747.cif
188085	2016-11-08	cif/ Updating files of 7226745, 7226746, 7226747 Original log message: Adding full bibliography for 7226745--7226747.cif.	7226747.cif
187218	2016-10-08	cif/ Adding structures of 7226745, 7226746, 7226747 via cif-deposit CGI script.	7226747.cif