Crystallography Open Database

Information card for entry 7056745

Preview

Structure parameters

Formula	C14 H15 Cl4 N O3
Calculated formula	C14 H15 Cl4 N O3
SMILES	c1cccc[n+]1c1c(c(c(c(c1Cl)O)O)Cl)Cl.CC(C)O.[Cl-]
Title of publication	Nucleophile and Base Differentiation of Pyridine in Reaction with Tetrahalocatechols and the Formation of Manganese(III)-Catecholate and Pyridinium-Catecholate Complexes for the in situ Generation of Hydrogen Peroxide from Dioxygen
Authors of publication	Bakewell, Nicholas Owen; Thavarajah, Rumintha; Motevalli, Majid; Sheriff, Tippu S.
Journal of publication	New Journal of Chemistry
Year of publication	2017
a	9.2167 ± 0.0007 Å
b	14.4067 ± 0.001 Å
c	13.1603 ± 0.0009 Å
α	90°
β	90.874 ± 0.002°
γ	90°
Cell volume	1747.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0784
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7056745.cif
203142	2017-11-14	cif/ Adding structures of 7056745, 7056746, 7056747 via cif-deposit CGI script.	7056745.cif