Crystallography Open Database

Information card for entry 1549726

Preview

Coordinates	1549726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H39 Cl5 Cu N2 O6 S2
Calculated formula	C29 H39 Cl5 Cu N2 O6 S2
SMILES	[Cu]12(OC(=CC(=[O]1)/C=C/c1ccc(SC)cc1)/C=C/c1ccc(SC)cc1)[N](C)(C)CC[N]2(C)C.[O-]Cl(=O)(=O)=O.C(Cl)Cl.C(Cl)Cl
Title of publication	Electric-field induced bistability in single-molecule conductance measurements for boron coordinated curcuminoid compounds.
Authors of publication	Olavarría-Contreras, Ignacio José; Etcheverry-Berríos, Alvaro; Qian, Wenjie; Gutiérrez-Cerón, Cristian; Campos-Olguín, Aldo; Sañudo, E Carolina; Dulić, Diana; Ruiz, Eliseo; Aliaga-Alcalde, Núria; Soler, Monica; van der Zant, Herre S. J.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	34
Pages of publication	6988 - 6996
a	8.4746 ± 0.0007 Å
b	9.5148 ± 0.0007 Å
c	45.506 ± 0.003 Å
α	90°
β	91.765 ± 0.004°
γ	90°
Cell volume	3667.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0865
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1682
Weighted residual factors for all reflections included in the refinement	0.188
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
228849 (current)	2019-11-17	cif/ Updating files of 1549726, 1549727 Original log message: Adding full bibliography for 1549726--1549727.cif.	1549726.cif
209247	2018-07-25	cif/ Adding structures of 1549726, 1549727 via cif-deposit CGI script.	1549726.cif