Crystallography Open Database

Information card for entry 4075558

Preview

Coordinates	4075558.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	iPrLZn2(OC(=CH2)C6Me5)2 (4b)
Formula	C57.5 H80 N4 O3 Zn2
Calculated formula	C57.5 H80 N4 O3 Zn2
SMILES	[Zn]123[O](C(=C)c4c(c(c(c(c4C)C)C)C)C)[Zn]4([O]2C(=C)c2c(c(c(c(c2C)C)C)C)C)N(c2c5oc6c(N1CC[N]3(C(C)C)C(C)C)cccc6c5ccc2)CC[N]4(C(C)C)C(C)C.Cc1ccccc1
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	32.9488 ± 0.0012 Å
b	19.2436 ± 0.0007 Å
c	19.7699 ± 0.0007 Å
α	90°
β	121.501 ± 0.001°
γ	90°
Cell volume	10687.9 ± 0.7 Å³
Cell temperature	145 ± 2 K
Ambient diffraction temperature	145 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0874
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.1619
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	Yes
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.	4075558.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4075558.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075558.cif
49310	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075556, 4075557, 4075558 via cif-deposit CGI script.	4075558.cif