Crystallography Open Database

Information card for entry 4122543

Preview

Coordinates	4122543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H6 Cl4 O4
Calculated formula	C10 H6 Cl4 O4
SMILES	c1(c(c(c(c(c1OC1C(=O)OCC1)O)Cl)Cl)Cl)Cl
Title of publication	Quantification of the ambident electrophilicities of halogen-substituted quinones.
Authors of publication	Guo, Xingwei; Mayr, Herbert
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	32
Pages of publication	11499 - 11512
a	12.0384 ± 0.0007 Å
b	6.1634 ± 0.0004 Å
c	16.5271 ± 0.0009 Å
α	90°
β	101.491 ± 0.002°
γ	90°
Cell volume	1201.69 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0716
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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
179027 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/25.	4122543.cif
122754	2014-09-04	cif/ Adding structures of 4122542, 4122543 via cif-deposit CGI script.	4122543.cif