Crystallography Open Database

Information card for entry 7221122

Preview

Coordinates	7221122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 Cl2 N5 O11
Calculated formula	C20 H17 Cl2 N5 O11
SMILES	c1cccc2[n+]1C(C(=O)N2)=C(c1c(=O)[nH]c2ccccn12)c1ccc[nH+]c1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
Title of publication	Positional isomerism in triarylmethyl carbocation radical salts: positional isomeric effects, crystal structures and properties
Authors of publication	Yong, Guo-Ping; Shen, Chen; Feng, Ya; Zhang, Xue-Rui; Zhao, Yu-Mei
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	33
Pages of publication	6338
a	32.842 ± 0.007 Å
b	8.4292 ± 0.0017 Å
c	17.392 ± 0.004 Å
α	90°
β	103.11 ± 0.03°
γ	90°
Cell volume	4689.2 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0813
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.191
Weighted residual factors for all reflections included in the refinement	0.2012
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
171081 (current)	2015-12-09	cif/ Updating files of 7221120, 7221121, 7221122 Original log message: Adding full bibliography for 7221120--7221122.cif.	7221122.cif
141459	2015-07-09	cif/ Adding structures of 7221120, 7221121, 7221122 via cif-deposit CGI script.	7221122.cif