Crystallography Open Database

Information card for entry 1515438

Preview

Coordinates	1515438.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(trop2NH)(OOCCF3)] x [THF]
Chemical name	Nickel bis(5-H-dibenzo[a,d]cyclohepten-5-yl)-amine trifluoroacetate
Formula	C36 H31 F3 N Ni O3
Calculated formula	C36 H31 F3 N Ni O3
SMILES	[Ni]12345(OC(=[O]1)C(F)(F)F)[CH]1=[CH]3c3c(cccc3)C([NH]4C3c4c(cccc4)[CH]5=[CH]2c2c3cccc2)c2c1cccc2.C1CCCO1
Title of publication	Amino olefin nickel(i) and nickel(0) complexes as dehydrogenation catalysts for amine boranes
Authors of publication	Vogt, Matthias; de Bruin, Bas; Berke, Heinz; Trincado, Mónica; Grützmacher, Hansjörg
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	4
Pages of publication	723
a	13.992 ± 0.003 Å
b	11.424 ± 0.002 Å
c	18.291 ± 0.004 Å
α	90°
β	101.06 ± 0.03°
γ	90°
Cell volume	2869.4 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0495
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515438.cif
111812	2014-04-28	cif/ Adding structures of 1515438, 1515439 via cif-deposit CGI script.	1515438.cif