Crystallography Open Database

Information card for entry 4071271

Preview

Coordinates	4071271.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{BrZn[OC(=CH2)Mes](dmf)}2, (3b)
Formula	C28 H40 Br2 N2 O4 Zn2
Calculated formula	C28 H40 Br2 N2 O4 Zn2
SMILES	C(N(C)C)=[O][Zn]1(Br)[O](C(=C)c3c(cc(C)cc3C)C)[Zn]([O]=CN(C)C)([O]1C(=C)c1c(cc(cc1C)C)C)Br
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	8.123 ± 0.004 Å
b	12.489 ± 0.006 Å
c	16.18 ± 0.007 Å
α	90°
β	101.256 ± 0.01°
γ	90°
Cell volume	1609.9 ± 1.3 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	6
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	0.147
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1737
Weighted residual factors for all reflections included in the refinement	0.214
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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.	4071271.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071271.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071271.cif
43128	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071267, 4071268, 4071269, 4071270, 4071271 via cif-deposit CGI script.	4071271.cif