Crystallography Open Database

Information card for entry 4104073

Preview

Coordinates	4104073.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonjt03
Formula	C38 H50 Ni P2 S2
Calculated formula	C38 H50 Ni P2 S2
SMILES	[Ni]1(Sc2c(cccc2)c2ccccc2)(Sc2c(cccc2)c2ccccc2)[P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
Title of publication	Mechanistic Insights on the Hydrodesulfurization of Biphenyl-2-thiol with Nickel Compounds
Authors of publication	Jorge Torres-Nieto; William W. Brennessel; William D. Jones; Juventino J. García
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	4120 - 4126
a	30.896 ± 0.004 Å
b	50.891 ± 0.007 Å
c	9.0942 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	14299 ± 3 Å³
Cell temperature	105 ± 0.1 K
Ambient diffraction temperature	105 ± 0.1 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
178786 (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 4/10/40.	4104073.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104073.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104073.cif
28580	2011-10-29	../uploads/cif-deposit/cod/cif Adding structures of 4104073 via cif-deposit CGI script.	4104073.cif