Crystallography Open Database

Information card for entry 1551564

Preview

Coordinates	1551564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H31 Cl3 Cu2 N4 O6
Calculated formula	C34 H31 Cl3 Cu2 N4 O6
SMILES	c12c(cc(cc1)Cl)C=[N]1CC[N]34[Cu]1(O2)([O]1[Cu]25[N](=C3c3c1ccc(c3)Cl)(CC4)CC[N]2=Cc1c(O5)ccc(Cl)c1)OC(=O)c1ccccc1.O
Title of publication	μ-Phenolato-μ-benzoato-bridged Dinuclear Copper(II) Cluster with a Ferromagnetic Coupling
Authors of publication	MIKURIYA, Masahiro; SATO, Yuya; YOSHIOKA, Daisuke
Journal of publication	X-ray Structure Analysis Online
Year of publication	2018
Journal volume	34
Journal issue	0
Pages of publication	51
a	26.016 ± 0.007 Å
b	15.634 ± 0.004 Å
c	18.36 ± 0.005 Å
α	90°
β	109.073 ± 0.003°
γ	90°
Cell volume	7058 ± 3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
216174 (current)	2019-06-20	cif/ Adding structures of 1551564 via cif-deposit CGI script.	1551564.cif