Crystallography Open Database

Information card for entry 4120631

4120630 << 4120631 >> 4120632

Preview

Coordinates	4120631.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 5
Formula	C37 H59 N4 Nb
Calculated formula	C37 H59 N4 Nb
SMILES	CC1=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb](N1c1c(cccc1C(C)C)C(C)C)(=NC(C)(C)C)=NC(C)(C)C
Title of publication	Reaction of (Bisimido)niobium(V) Complexes with Organic Azides: [3 + 2] Cycloaddition and Reversible Cleavage of β-Diketiminato Ligands Involving Nitrene Transfer.
Authors of publication	Obenhuber, Andreas H.; Gianetti, Thomas L.; Berrebi, Xavier; Bergman, Robert G.; Arnold, John
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	8
Pages of publication	2994
a	12.7024 ± 0.0006 Å
b	21.4305 ± 0.001 Å
c	13.6706 ± 0.0006 Å
α	90°
β	93.776 ± 0.002°
γ	90°
Cell volume	3713.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.03
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
178983 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06.	4120631.cif
106636	2014-03-15	cif/ Adding structures of 4120628, 4120629, 4120630, 4120631, 4120632, 4120633, 4120634 via cif-deposit CGI script.	4120631.cif