Crystallography Open Database

Information card for entry 1547323

Preview

Coordinates	1547323.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)(=O)(O[Cu]12([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13)[O-].OCC(O)C
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	17.434 ± 0.019 Å
b	13.149 ± 0.012 Å
c	13.184 ± 0.014 Å
α	90°
β	123.634 ± 0.01°
γ	90°
Cell volume	2516 ± 4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0458
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
201237 (current)	2017-09-25	cif/ Adding structures of 1547323 via cif-deposit CGI script.	1547323.cif