Crystallography Open Database

Information card for entry 7217895

Preview

Coordinates	7217895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H65 Dy F18 N4 O13 P2 S4
Calculated formula	C66 H65 Dy F18 N4 O13 P2 S4
SMILES	[Dy]123([O]=P(OCC)(OCC)c4ccc(cc4)c4[nH]c(c(n4)c4c(sc(c4)C)C)c4c(sc(c4)C)C)([O]=P(OCC)(OCC)c4ccc(cc4)c4nc(c([nH]4)c4c(sc(c4)C)C)c4c(sc(c4)C)C)(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O2)C(F)(F)F)OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F.OC
Title of publication	A mononuclear Dy(III) complex incoporating dithienylethene unit: crystalline-phase photochromism, magnetic and luminescent properties
Authors of publication	Cao, Deng-Ke; Wei, Ruo-Hong; Gu, Yan-Wei; Zhao, Yue; Ward, Mike D.
Journal of publication	RSC Adv.
Year of publication	2014
a	11.5262 ± 0.0018 Å
b	19.1764 ± 0.0016 Å
c	36.1485 ± 0.0012 Å
α	90°
β	93.778 ± 0.003°
γ	90°
Cell volume	7972.6 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
180509 (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 7/21/78.	7217895.cif
122789	2014-09-05	cif/ Adding structures of 7217895, 7217896 via cif-deposit CGI script.	7217895.cif