Crystallography Open Database

Information card for entry 4075556

Preview

Coordinates	4075556.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MeLZn2(OC(=CMe2)iPr)2 (2a)
Formula	C34 H52 N4 O3 Zn2
Calculated formula	C34 H52 N4 O3 Zn2
SMILES	[Zn]123[O](C(=C(C)C)C(C)C)[Zn]4([O]1C(=C(C)C)C(C)C)N(c1c5oc6c(N2CC[N]3(C)C)cccc6c5ccc1)CC[N]4(C)C
Title of publication	Structures of Zinc Ketone Enolates
Authors of publication	Hlavinka, Mark L.; Hagadorn, John R.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	14
Pages of publication	3501
a	10.2301 ± 0.0004 Å
b	19.895 ± 0.0007 Å
c	17.3484 ± 0.0006 Å
α	90°
β	94.168 ± 0.001°
γ	90°
Cell volume	3521.5 ± 0.2 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 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	0.0932
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4075556.cif
178644	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/55.	4075556.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075556.cif
49310	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075556, 4075557, 4075558 via cif-deposit CGI script.	4075556.cif