Crystallography Open Database

Information card for entry 4070673

Preview

Coordinates	4070673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H39 N2 Ni O P
Calculated formula	C28 H39 N2 Ni O P
SMILES	C1(=[O][Ni](N(C(=C1C#N)C)c1c(cccc1C(C)C)C(C)C)(Cc1ccccc1)[P](C)(C)C)C
Title of publication	Remote Activation of Nickel Complexes by Coordination of B(C6F5)3to an Exocyclic Carbonitrile Functionality
Authors of publication	Boardman, Brycelyn M.; Valderrama, Juan M.; Muñoz, Flor; Wu, Guang; Bazan, Guillermo C.; Rojas, Rene
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	8
Pages of publication	1671
a	15.268 ± 0.002 Å
b	17.585 ± 0.002 Å
c	20.729 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5565.5 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1155
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1411
Weighted residual factors for all reflections included in the refinement	0.1628
Goodness-of-fit parameter for all reflections included in the refinement	1.293
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4070673.cif
174394	2016-01-12	cif/4 Fixing some Z values and formulae	4070673.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070673.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070673.cif
42635	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070673 via cif-deposit CGI script.	4070673.cif