Crystallography Open Database

Information card for entry 4071267

Preview

Coordinates	4071267.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{BrZn[CH2C(O)NEt2](thf)}2, (1a)
Formula	C20 H40 Br2 N2 O4 Zn2
Calculated formula	C20 H40 Br2 N2 O4 Zn2
SMILES	Br[Zn@]1(CC(N(CC)CC)=[O][Zn@](CC(N(CC)CC)=[O]1)([O]1CCCC1)Br)[O]1CCCC1
Title of publication	Solid- and Solution-Phase Structures of Zinc Enolates of Amides and Ketones
Authors of publication	Greco, Jeffrey F.; McNevin, Michael J.; Shoemaker, Richard K.; Hagadorn, John R.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	8
Pages of publication	1948
a	10.687 ± 0.0005 Å
b	8.8254 ± 0.0004 Å
c	14.8247 ± 0.0007 Å
α	90°
β	99.537 ± 0.001°
γ	90°
Cell volume	1378.9 ± 0.11 Å³
Cell temperature	151 ± 2 K
Ambient diffraction temperature	151 ± 2 K
Number of distinct elements	6
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	0.0741
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
178601 (current)	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 4/07/12.	4071267.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071267.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071267.cif
43128	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071267, 4071268, 4071269, 4071270, 4071271 via cif-deposit CGI script.	4071267.cif