Crystallography Open Database

Information card for entry 7201531

7201530 << 7201531 >> 7201532

Preview

Coordinates	7201531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 Cl10 N2 O2
Calculated formula	C26 H20 Cl10 N2 O2
SMILES	Clc1c([O-])c(Cl)c(Cl)c(Cl)c1Cl.Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl.n1c(cccc1C)C.[nH+]2c(cccc2C)C
Title of publication	Hydrogen transfer in pentachlorophenol ‒ dimethylpyridine complexes
Authors of publication	Schmidtmann, Marc; Wilson, Chick C.
Journal of publication	CrystEngComm
Year of publication	2008
Journal volume	10
Journal issue	2
Pages of publication	177
a	8.7761 ± 0.0006 Å
b	14.2399 ± 0.001 Å
c	23.7104 ± 0.0017 Å
α	90°
β	95.948 ± 0.001°
γ	90°
Cell volume	2947.2 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
180346 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/15.	7201531.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201531.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201531.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7201531.cif