Crystallography Open Database

Information card for entry 4104072

Preview

Coordinates	4104072.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonjt01
Formula	C40 H74 Ni2 P4 S
Calculated formula	C40 H74 Ni2 P4 S
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	22.369 ± 0.003 Å
b	10.9191 ± 0.0015 Å
c	19.087 ± 0.003 Å
α	90°
β	110.827 ± 0.002°
γ	90°
Cell volume	4357.4 ± 1.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0791
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4104072.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104072.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104072.cif
28579	2011-10-29	../uploads/cif-deposit/cod/cif Adding structures of 4104072 via cif-deposit CGI script.	4104072.cif