Crystallography Open Database

Information card for entry 1513353

Preview

Coordinates	1513353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H19 Br N2 O3 Zn
Calculated formula	C12 H17 Br N2 O3 Zn
Title of publication	High-performance liquid chromatographic enantioseparation of racemic drugs based on homochiral metal-organic framework.
Authors of publication	Kuang, Xuan; Ma, Yu; Su, Hao; Zhang, Jine; Dong, Yu-Bin; Tang, Bo
Journal of publication	Analytical chemistry
Year of publication	2014
Journal volume	86
Journal issue	2
Pages of publication	1277 - 1281
a	15.9539 ± 0.0006 Å
b	15.9539 ± 0.0006 Å
c	14.7843 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	3258.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.0841
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513353.cif
104087	2014-03-10	cif/ Adding structures of 1513353 via cif-deposit CGI script.	1513353.cif