Crystallography Open Database

Information card for entry 7121127

Preview

Coordinates	7121127.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,6,7-Trichloro-2-methoxy-8-hydroxyquinoline
Formula	C10 H6 Cl3 N O2
Calculated formula	C10 H6 Cl3 N O2
SMILES	c1(ccc2c(c(c(c(c2n1)O)Cl)Cl)Cl)OC
Title of publication	Quinoline-para-quinones and metals: coordination-assisted formation of quinoline-ortho-quinones.
Authors of publication	Kubanik, Mario; Lam, Nelson Y. S.; Holtkamp, Hannah U.; Söhnel, Tilo; Anderson, Robert F.; Jamieson, Stephen M. F.; Hartinger, Christian G.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	8
Pages of publication	992 - 995
a	21.1155 ± 0.0009 Å
b	4.9816 ± 0.0002 Å
c	21.6442 ± 0.0008 Å
α	90°
β	111.532 ± 0.003°
γ	90°
Cell volume	2117.84 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0724
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
228107 (current)	2019-11-17	cif/ Updating files of 7121127, 7121128, 7121129, 7121130, 7121131 Original log message: Adding full bibliography for 7121127--7121131.cif.	7121127.cif
205098	2018-01-12	cif/ Adding structures of 7121127, 7121128, 7121129, 7121130, 7121131 via cif-deposit CGI script.	7121127.cif