Crystallography Open Database

Information card for entry 4511345

Preview

Coordinates	4511345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 Cl2 N2 O4
Calculated formula	C22 H20 Cl2 N2 O4
SMILES	c1(N(C)C)c2c(N(C)C)cccc2ccc1.C(=O)(O)c1cc(Cl)c(Cl)cc1C(=O)O
Title of publication	From Proton Disorder to Proton Migration: A Continuum in the Hydrogen Bond of a Proton Sponge in the Solid State
Authors of publication	Parkin, Andrew; Wozniak, Krzysztof; Wilson, Chick C.
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	8
Pages of publication	1393
a	9.3119 ± 0.0003 Å
b	9.6483 ± 0.0002 Å
c	13.1559 ± 0.0004 Å
α	75.0966 ± 0.0017°
β	71.5688 ± 0.0012°
γ	70.5777 ± 0.0016°
Cell volume	1042.15 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0705
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for all reflections	0.1203
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	0.9181
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
179660 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13.	4511345.cif
116934	2014-06-14	cif/ Adding structures of 4511345 via cif-deposit CGI script.	4511345.cif