Crystallography Open Database

Information card for entry 4065064

Preview

Coordinates	4065064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H31 F3 Ni O5 P2 S
Calculated formula	C19 H31 F3 Ni O5 P2 S
SMILES	[Ni]12([P](Oc3c2c(O[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)OS(=O)(=O)C(F)(F)F
Title of publication	Hydroamination and Alcoholysis of Acrylonitrile Promoted by the Pincer Complex {κP,κC,κP-2,6-(Ph2PO)2C6H3}Ni(OSO2CF3)
Authors of publication	Salah, Abderrahmen B.; Offenstein, Caroline; Zargarian, Davit
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	20
Pages of publication	5352
a	9.8032 ± 0.0001 Å
b	18.4399 ± 0.0003 Å
c	14.8955 ± 0.0002 Å
α	90°
β	109.198 ± 0.001°
γ	90°
Cell volume	2542.92 ± 0.06 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0406
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178503 (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 4/06/50.	4065064.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4065064.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4065064.cif
33149	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4065062, 4065063, 4065064, 4065065 via cif-deposit CGI script.	4065064.cif