Crystallography Open Database

Information card for entry 1516530

Preview

Coordinates	1516530.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 2a
Formula	C39 H55 F N3 Nb
Calculated formula	C39 H55 F N3 Nb
SMILES	CC1=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb](c2ccccc2)(N1c1c(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	10.795 ± 0.005 Å
b	12.323 ± 0.005 Å
c	13.68 ± 0.005 Å
α	79.363 ± 0.005°
β	87.377 ± 0.005°
γ	88.428 ± 0.005°
Cell volume	1786.3 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.024
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0587
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71069 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.	1516530.cif
116022	2014-06-06	cif/ Adding structures of 1516530, 1516531, 1516532, 1516533 via cif-deposit CGI script.	1516530.cif