Crystallography Open Database

Information card for entry 4109937

Preview

Coordinates	4109937.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dichloro[bis(3,5-bis(3',4',5'-trimethoxyphenyl)pyrazole-1-yl)methane]zinc(II)
Formula	C46 H54 Cl8 N4 O12 Zn
Calculated formula	C46 H54 Cl8 N4 O12 Zn
Title of publication	Tetrahedral Zinc Complexes with Liquid Crystalline and Luminescent Properties: Interplay Between Nonconventional Molecular Shapes and Supramolecular Mesomorphic Order
Authors of publication	Emma Cavero; Santiago Uriel; Pilar Romero; José Luis Serrano; Raquel Giménez
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	11608 - 11618
a	10.9883 ± 0.00003 Å
b	13.2389 ± 0.0003 Å
c	18.4296 ± 0.0005 Å
α	92.625 ± 0.002°
β	99.99 ± 0.002°
γ	97.269 ± 0.002°
Cell volume	2612.83 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178845 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99.	4109937.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109937.cif
58716	2012-05-30	cif/ Adding structures of 4109937 via cif-deposit CGI script.	4109937.cif