Crystallography Open Database

Information card for entry 4067081

Preview

Coordinates	4067081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H28 Ni O2 P2 S
Calculated formula	C36 H28 Ni O2 P2 S
SMILES	[Ni]12([P](Oc3c2c(O[P]1(c1ccccc1)c1ccccc1)ccc3)(c1ccccc1)c1ccccc1)Sc1ccccc1
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	11.6795 ± 0.0002 Å
b	12.2924 ± 0.0002 Å
c	12.5733 ± 0.0002 Å
α	96.341 ± 0.001°
β	107.197 ± 0.001°
γ	115.164 ± 0.001°
Cell volume	1501.43 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	4067081.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067081.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067081.cif
34076	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067080, 4067081, 4067082, 4067083, 4067084 via cif-deposit CGI script.	4067081.cif