Crystallography Open Database

Information card for entry 4109625

Preview

Coordinates	4109625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H41 Cr N2 O2
Calculated formula	C29 H41 Cr N2 O2
SMILES	[Cr]1(=O)(=O)[N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
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	12.6122 ± 0.0003 Å
b	15.9622 ± 0.0003 Å
c	14.1845 ± 0.0001 Å
α	90°
β	104.439 ± 0.001°
γ	90°
Cell volume	2765.4 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0965
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.2418
Weighted residual factors for all reflections included in the refinement	0.2927
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	4109625.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109625.cif
58402	2012-05-28	cif/ Adding structures of 4109625 via cif-deposit CGI script.	4109625.cif