Crystallography Open Database

Information card for entry 7210596

Preview

Coordinates	7210596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Cd N12 O2
Calculated formula	C14.04 H10 Cd N12.008 O2
Title of publication	From achiral tetrazolate-based tectons to chiral coordination networks: effects of substituents on the structures and NLO properties
Authors of publication	Liao, Jian-Zhen; Chen, Da-Chi; Li, Fang; Chen, Yong; Zhuang, Nai-Feng; Lin, Mei-Jin; Huang, Chang-Cang
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	40
Pages of publication	8180
a	10.5749 ± 0.0015 Å
b	10.5749 ± 0.0015 Å
c	16.256 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1817.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
180436 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/05.	7210596.cif
88818	2013-10-09	cif/ Adding structures of 7210593, 7210594, 7210595, 7210596 via cif-deposit CGI script.	7210596.cif