Crystallography Open Database

Information card for entry 4509883

Preview

Coordinates	4509883.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,6-di-tbutyl-1,3-benzenediol-diethyl N,N'-(1,3-phenylene)dioxalamate
Formula	C29 H39 Cl3 N2 O8
Calculated formula	C29 H39 Cl3 N2 O8
Title of publication	Molecular Complexes of DiethylN,N′-1,3-Phenyldioxalamate and Resorcinols: Conformational Switching through Intramolecular Three-Centered Hydrogen-Bonding
Authors of publication	González-González, Juan Saulo; Martínez-Martínez, Francisco J.; García-Báez, Efrén V.; Cruz, Alejandro; Morín-Sánchez, Luis M.; Rojas-Lima, Susana; Padilla-Martínez, Itzia I.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	628
a	15.8182 ± 0.0007 Å
b	18.9181 ± 0.0006 Å
c	11.3683 ± 0.0004 Å
α	90°
β	92.369 ± 0.004°
γ	90°
Cell volume	3399.1 ± 0.2 Å³
Cell temperature	293 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1163
Residual factor for significantly intense reflections	0.0907
Weighted residual factors for significantly intense reflections	0.2786
Weighted residual factors for all reflections included in the refinement	0.3207
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179634 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98.	4509883.cif
104103	2014-03-10	cif/ Adding structures of 4509881, 4509882, 4509883 via cif-deposit CGI script.	4509883.cif