Crystallography Open Database

Information card for entry 1550061

Preview

Coordinates	1550061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H84 N4 O2 Zn
Calculated formula	C54 H84 N4 O2 Zn
SMILES	[Zn]1234(Oc5c(cc(cc5C=[N]1CC[NH]2C)C(C)(C)C)C12CC5CC(C1)CC(C2)C5)Oc1c(cc(cc1C12CC5CC(C1)CC(C2)C5)C(C)(C)C)C=[N]3CC[NH]4C.CCCCCC
Title of publication	Highly active Mg(ii) and Zn(ii) complexes for the ring opening polymerisation of lactide
Authors of publication	McKeown, Paul; McCormick, Strachan N.; Mahon, Mary F.; Jones, Matthew D.
Journal of publication	Polymer Chemistry
Year of publication	2018
Journal volume	9
Journal issue	44
Pages of publication	5339
a	13.4614 ± 0.0007 Å
b	11.975 ± 0.0007 Å
c	31.039 ± 0.0013 Å
α	90°
β	90.965 ± 0.004°
γ	90°
Cell volume	5002.8 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
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	0.0822
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
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
230953 (current)	2019-11-17	cif/ Updating files of 1550055, 1550056, 1550057, 1550058, 1550059, 1550060, 1550061, 1550062, 1550063, 1550064 Original log message: Adding full bibliography for 1550055--1550064.cif.	1550061.cif
211539	2018-10-19	cif/ Adding structures of 1550055, 1550056, 1550057, 1550058, 1550059, 1550060, 1550061, 1550062, 1550063, 1550064 via cif-deposit CGI script.	1550061.cif