Crystallography Open Database

Information card for entry 4068433

Preview

Coordinates	4068433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H29 Br Cl2 Ni O2 P2
Calculated formula	C18 H29 Br Cl2 Ni O2 P2
SMILES	[Ni]12(Br)[P](Oc3c2c(O[P]1(C(C)C)C(C)C)c(Cl)cc3Cl)(C(C)C)C(C)C
Title of publication	Regioselective Hydroamination of Acrylonitrile Catalyzed by Cationic Pincer Complexes of Nickel(II)
Authors of publication	Castonguay, Annie; Spasyuk, Denis M.; Madern, Nathalie; Beauchamp, André L.; Zargarian, Davit
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	7
Pages of publication	2134
a	11.0281 ± 0.0005 Å
b	17.9155 ± 0.0007 Å
c	13.0131 ± 0.0005 Å
α	90°
β	111.017 ± 0.002°
γ	90°
Cell volume	2400.01 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.0509
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
178574 (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 4/06/84.	4068433.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068433.cif
39757	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068430, 4068431, 4068432, 4068433, 4068434 via cif-deposit CGI script.	4068433.cif