Crystallography Open Database

Information card for entry 7226745

Preview

Coordinates	7226745.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	AP/B18C6 cocrystal
Formula	C16 H28 Cl N O10
Calculated formula	C16 H28 Cl N O10
SMILES	Cl(=O)(=O)(=O)[O-].O1c2c(OCCOCCOCCOCCOCC1)cccc2.[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	14.2783 ± 0.0002 Å
b	9.93551 ± 0.00015 Å
c	14.7043 ± 0.0003 Å
α	90°
β	99.5877 ± 0.0017°
γ	90°
Cell volume	2056.85 ± 0.06 Å³
Cell temperature	292.36 ± 0.1 K
Ambient diffraction temperature	292.36 ± 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	0.0774
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.2059
Weighted residual factors for all reflections included in the refinement	0.2167
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
188085 (current)	2016-11-08	cif/ Updating files of 7226745, 7226746, 7226747 Original log message: Adding full bibliography for 7226745--7226747.cif.	7226745.cif
187218	2016-10-08	cif/ Adding structures of 7226745, 7226746, 7226747 via cif-deposit CGI script.	7226745.cif