Crystallography Open Database

Information card for entry 1516531

Preview

Coordinates	1516531.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 2c
Formula	C39 H53 F2 N3 Nb
Calculated formula	C39 H53 F2 N3 Nb
SMILES	c1(c(cccc1)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	10.8194 ± 0.001 Å
b	12.3148 ± 0.0012 Å
c	13.7249 ± 0.0013 Å
α	79.695 ± 0.006°
β	87.396 ± 0.006°
γ	88.376 ± 0.006°
Cell volume	1797 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1516531.cif
116022	2014-06-06	cif/ Adding structures of 1516530, 1516531, 1516532, 1516533 via cif-deposit CGI script.	1516531.cif