Crystallography Open Database

Information card for entry 1516533

Preview

Coordinates	1516533.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex h
Formula	C39 H52 F4 N3 Nb
Calculated formula	C39 H52 F4 N3 Nb
SMILES	c1(c(c(ccc1F)F)F)[Nb]1([N](=C(C)C=C(C)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(=NC(C)(C)C)F
Title of publication	Carbon‒fluorine bond cleavage in fluoroarenes via a niobium(iii) imido complex: from stoichiometric to catalytic hydrodefluorination
Authors of publication	Gianetti, Thomas L.; Bergman, Robert G.; Arnold, John
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	6
Pages of publication	2517
a	12.7898 ± 0.0005 Å
b	11.5223 ± 0.0004 Å
c	24.9612 ± 0.0009 Å
α	90°
β	91.217 ± 0.001°
γ	90°
Cell volume	3677.7 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0522
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	1516533.cif
116022	2014-06-06	cif/ Adding structures of 1516530, 1516531, 1516532, 1516533 via cif-deposit CGI script.	1516533.cif