Crystallography Open Database

Information card for entry 1539136

Preview

Coordinates	1539136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H56 Cl2 N8 O5 Zn
Calculated formula	C45 H56 Cl2 N8 O5 Zn
SMILES	[Zn]123(Oc4c(n5nc6ccccc6n5)cc(cc4C=[N]2CC[N]3=Cc2c(O1)c(n1nc3ccccc3n1)cc(c2)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C)[OH2].C(Cl)Cl.O
Title of publication	Bimetallic bis(benzotriazole iminophenolate) cobalt, nickel and zinc complexes as versatile catalysts for coupling of carbon dioxide with epoxides and copolymerization of phthalic anhydride with cyclohexene oxide
Authors of publication	Yu, Chun-Yue; Chuang, Hui-Ju; Ko, Bao-Tsan
Journal of publication	Catal. Sci. Technol.
Year of publication	2016
Journal volume	6
Journal issue	6
Pages of publication	1779
a	12.6986 ± 0.001 Å
b	12.8906 ± 0.0013 Å
c	14.9043 ± 0.0016 Å
α	90.191 ± 0.009°
β	108.659 ± 0.008°
γ	92.048 ± 0.007°
Cell volume	2309.7 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1248
Residual factor for significantly intense reflections	0.102
Weighted residual factors for significantly intense reflections	0.2717
Weighted residual factors for all reflections included in the refinement	0.3093
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181522 (current)	2016-04-05	cif/ Updating files of 1539136 Original log message: Adding full bibliography for 1539136.cif.	1539136.cif
167938	2015-10-14	cif/ Adding structures of 1539136 via cif-deposit CGI script.	1539136.cif