Crystallography Open Database

Information card for entry 7052800

Preview

Coordinates	7052800.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	LMBNa
Formula	C32 H28 B2 Na2 O14
Calculated formula	C32 H24 B2 Na2 O14
Title of publication	Synthesis, growth and characterization of a third-order nonlinear optical crystal based on the borate ester with sodium supporting its structural framework
Authors of publication	Sun, Zhihua; Chen, Tianliang; Cai, Ning-ning; Chen, Jing-wei; Li, Lina; Wang, Yan; Luo, Junhua; Hong, Maochun
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	12
Pages of publication	2804
a	16.404 ± 0.005 Å
b	8.524 ± 0.005 Å
c	24.609 ± 0.005 Å
α	90 ± 0.005°
β	105.465 ± 0.005°
γ	90 ± 0.005°
Cell volume	3316 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.1977
Weighted residual factors for all reflections included in the refinement	0.2171
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180082 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28.	7052800.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052800.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052800.cif
31364	2011-12-13	../uploads/cif-deposit/cod/cif Adding structures of 7052800, 7052801 via cif-deposit CGI script.	7052800.cif