Crystallography Open Database

Information card for entry 7054757

Preview

Coordinates	7054757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H5 Cl4 N3 O2
Calculated formula	C11 H5 Cl4 N3 O2
SMILES	Clc1c(Nc2cc(N(=O)=O)ccc2)c(Cl)c(Cl)nc1Cl
Title of publication	Regiochemistry of nucleophilic substitution of pentachloropyridine with N and O bidentate nucleophiles
Authors of publication	Poorfreidoni, Alireza; Ranjbar-Karimi, Reza; Kia, Reza
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	6
Pages of publication	4398
a	7.4698 ± 0.0015 Å
b	9.5364 ± 0.0019 Å
c	18.73 ± 0.004 Å
α	90°
β	90.05 ± 0.03°
γ	90°
Cell volume	1334.2 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0361
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	0.855
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
180101 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/47.	7054757.cif
138784	2015-06-07	cif/ Updating files of 7054757 Original log message: Adding full bibliography for 7054757.cif.	7054757.cif
134132	2015-03-19	cif/ Adding structures of 7054757 via cif-deposit CGI script.	7054757.cif