Crystallography Open Database

Information card for entry 4506807

Preview

Coordinates	4506807.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 N6 O4 Zn
Calculated formula	C18 H12 N6 O4 Zn
Title of publication	Noncentrosymmetric Organic Solid and Its Zinc Coordination Polymer with Diamonded Network Prepared from an Ionothermal Reaction: Syntheses, Crystal Structures, and Second-Order Nonlinear Optics Properties
Authors of publication	Wang, Yu-Ling; Fu, Jiang-Hong; Wei, Jia-Jia; Xu, Xiang; Li, Xin-Fa; Liu, Qing-Yan
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	9
Pages of publication	4663
a	12.4567 ± 0.0016 Å
b	20.188 ± 0.003 Å
c	8.1381 ± 0.001 Å
α	90°
β	115.55 ± 0.001°
γ	90°
Cell volume	1846.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4506807.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506807.cif
71824	2013-01-21	cif/ Adding structures of 4506806, 4506807 via cif-deposit CGI script.	4506807.cif