Crystallography Open Database

Information card for entry 4508995

Preview

Coordinates	4508995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Br4 N3 O6 Zn2
Calculated formula	C21 H21 Br4 N3 O6 Zn2
SMILES	[n]12ccccc2C(=[O][Zn]231([n]1c(cccc1)C(OC)=[O]2)[n]1c(cccc1)C(OC)=[O]3)OC.Br[Zn](Br)([Br-])[Br-]
Title of publication	Two Novel Noncentrosymmetric Zinc Coordination Compounds with Second Harmonic Generation Response, and Potential Piezoelectric and Ferroelectric Properties
Authors of publication	Hang, Tian; Fu, Da-Wei; Ye, Qiong; Xiong, Ren-Gen
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	5
Pages of publication	2026
a	12.766 ± 0.001 Å
b	12.766 ± 0.001 Å
c	12.766 ± 0.001 Å
α	63.097 ± 0.001°
β	63.097 ± 0.001°
γ	63.097 ± 0.001°
Cell volume	1572.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	146
Hermann-Mauguin space group symbol	R 3 :R
Hall space group symbol	P 3*
Residual factor for all reflections	0.0872
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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
179625 (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 4/50/89.	4508995.cif
97067	2014-01-29	cif/ Adding structures of 4508995 via cif-deposit CGI script.	4508995.cif