Crystallography Open Database

Information card for entry 1547329

Preview

Coordinates	1547329.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 Cu N4 O6 Se
Calculated formula	C27 H24 Cu N4 O6 Se
SMILES	[Se](O[Cu]12([n]3c4c5[n]1cccc5ccc4ccc3)[n]1c3c4[n]2cccc4ccc3ccc1)([O-])(=O)=O.OCCCO
Title of publication	Dielectric and ferroelectric sensing based on molecular recognition in Cu(1,10-phenlothroline)2SeO4.(diol) systems
Authors of publication	Heng-Yun Ye; Wei-Qiang Liao; Qionghua Zhou; Yi Zhang; Jinlan Wang; Yu-Meng You; Jin-Yun Wang; Zhong-Ning Chen; Peng-Fei Li; Da-Wei Fu; Songping D. Huang; and Ren-Gen Xiong
Journal of publication	Nature Communications
Year of publication	2017
Journal volume	8
Pages of publication	14551
a	17.723 ± 0.009 Å
b	12.711 ± 0.006 Å
c	13.471 ± 0.007 Å
α	90°
β	123.186 ± 0.008°
γ	90°
Cell volume	2540 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
201243 (current)	2017-09-25	cif/ Adding structures of 1547329 via cif-deposit CGI script.	1547329.cif