Crystallography Open Database

Information card for entry 4109623

Preview

Coordinates	4109623.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(i-Pr2Ph)2nacnacCr]2(CO)3
Formula	C66 H94 Cr2 N4 O3
Calculated formula	C61 H82 Cr2 N4 O3
SMILES	[Cr]12([N](c3c(cccc3C(C)C)C(C)C)=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)(C#[O])C#[O][Cr]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[O]#C2
Title of publication	Binding and Activation of Small Molecules by Three-Coordinate Cr(I)
Authors of publication	Wesley H. Monillas; Glenn P. A. Yap; Leonard A. MacAdams; Klaus H. Theopold
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8090 - 8091
a	13.824 ± 0.005 Å
b	21.1 ± 0.009 Å
c	21.238 ± 0.008 Å
α	90°
β	93.91 ± 0.03°
γ	90°
Cell volume	6180 ± 4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0756
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
178842 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/96.	4109623.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109623.cif
58400	2012-05-28	cif/ Adding structures of 4109623 via cif-deposit CGI script.	4109623.cif