Crystallography Open Database

Information card for entry 1547331

Preview

Coordinates	1547331.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	17.551 ± 0.018 Å
b	13.247 ± 0.011 Å
c	13.266 ± 0.013 Å
α	90°
β	123.367 ± 0.012°
γ	90°
Cell volume	2576 ± 4 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 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	0.0622
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
201245 (current)	2017-09-25	cif/ Adding structures of 1547331 via cif-deposit CGI script.	1547331.cif