Crystallography Open Database

Information card for entry 4067083

Preview

Coordinates	4067083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H30 Ni O3 P2 S
Calculated formula	C37 H30 Ni O3 P2 S
SMILES	[Ni]12([P](Oc3c2c(O[P]1(c1ccccc1)c1ccccc1)ccc3)(c1ccccc1)c1ccccc1)Sc1ccc(OC)cc1
Title of publication	Mechanistic Insights into C−S Cross-Coupling Reactions Catalyzed by Nickel Bis(phosphinite) Pincer Complexes
Authors of publication	Zhang, Jie; Medley, Christopher M.; Krause, Jeanette A.; Guan, Hairong
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	23
Pages of publication	6393
a	9.1511 ± 0.0004 Å
b	31.4575 ± 0.0012 Å
c	13.4446 ± 0.0005 Å
α	90°
β	125.827 ± 0.002°
γ	90°
Cell volume	3138 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0903
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178505 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/70.	4067083.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067083.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067083.cif
34076	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067080, 4067081, 4067082, 4067083, 4067084 via cif-deposit CGI script.	4067083.cif