Crystallography Open Database

Information card for entry 7042362

Preview

Coordinates	7042362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H72 N2 O2 Zn2
Calculated formula	C46 H72 N2 O2 Zn2
SMILES	[Zn]12([O](c3c(cc(cc3C(C)(C)C)C(C)(C)C)C[N]3(C)C4CCCCC4)[Zn]3([O]1c1c(cc(cc1)C(C)(C)C)C[N]2(C)[C@H](C)c1ccccc1)CC)CC
Title of publication	DFT calculations as a ligand toolbox for the synthesis of active initiators for ROP of cyclic esters.
Authors of publication	Jędrzkiewicz, D; Kantorska, D.; Wojtaszak, J.; Ejfler, J.; Szafert, S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	15
Pages of publication	4929 - 4942
a	13.02 ± 0.003 Å
b	10.104 ± 0.002 Å
c	17.315 ± 0.003 Å
α	90°
β	103.54 ± 0.02°
γ	90°
Cell volume	2214.5 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
196469 (current)	2017-05-06	cif/ Updating files of 7042361, 7042362 Original log message: Adding full bibliography for 7042361--7042362.cif.	7042362.cif
194078	2017-03-08	cif/ Adding structures of 7042361, 7042362 via cif-deposit CGI script.	7042362.cif