Crystallography Open Database

Information card for entry 1542397

Preview

Coordinates	1542397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H30 N8 O12 Zn
Calculated formula	C44 H30 N8 O12 Zn
SMILES	c1(ccccc1)c1cc(c2ccccc2)[n]([nH]1)[Zn]([n]1c(c2ccccc2)cc(c2ccccc2)[nH]1)(OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
Title of publication	Pyrazole Supported Zinc(II) Benzoates as Catalysts for the Ring Opening Copolymerization of Cyclohexene Oxide and Carbon Dioxide
Authors of publication	Lephoto, Mapudumo; Nakano, Koji; Appavoo, Divambal; Owaga, Bernard; Nozaki, Kyoko; Darkwa, James
Journal of publication	Catalysts
Year of publication	2016
Journal volume	6
Journal issue	1
Pages of publication	17
a	13.9192 ± 0.0008 Å
b	13.7516 ± 0.0007 Å
c	21.5005 ± 0.0012 Å
α	90°
β	103.466 ± 0.001°
γ	90°
Cell volume	4002.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0656
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0947
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175829 (current)	2016-02-04	cif/ Adding structures of 1542397 via cif-deposit CGI script.	1542397.cif