Crystallography Open Database

Information card for entry 4068432

Preview

Coordinates	4068432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H57 B N2 Ni O2 P2
Calculated formula	C46 H57 B N2 Ni O2 P2
SMILES	[Ni]12([P](Oc3c2c(O[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)[N]#CC.N#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	11.8122 ± 0.0004 Å
b	17.204 ± 0.0006 Å
c	21.9175 ± 0.0008 Å
α	90°
β	103.087 ± 0.002°
γ	90°
Cell volume	4338.3 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
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	0.0442
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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.	4068432.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068432.cif
39757	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068430, 4068431, 4068432, 4068433, 4068434 via cif-deposit CGI script.	4068432.cif