Crystallography Open Database

Information card for entry 4109624

Preview

Coordinates	4109624.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(i-Pr2Ph)2nacnacCr]2(C2H4)
Formula	C60 H86 Cr2 N4
Calculated formula	C60 H86 Cr2 N4
SMILES	[Cr]12(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[CH2]1[CH2]2[Cr]21N(C(=CC(=[N]2c1c(cccc1C(C)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	8.9247 ± 0.0014 Å
b	14.565 ± 0.002 Å
c	21.197 ± 0.003 Å
α	90°
β	91.209 ± 0.003°
γ	90°
Cell volume	2754.7 ± 0.7 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
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	0.0772
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	4109624.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109624.cif
58401	2012-05-28	cif/ Adding structures of 4109624 via cif-deposit CGI script.	4109624.cif