Crystallography Open Database

Information card for entry 4120634

4120633 << 4120634 >> 4120635

Preview

Coordinates	4120634.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 8
Formula	C45 H67 N4 Nb
Calculated formula	C45 H67 N4 Nb
SMILES	CC1=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb](=Nc2c(cccc2C(C)C)C(C)C)(N1C(C)(C)C)=Nc1c(cccc1C(C)C)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	12.1424 ± 0.001 Å
b	22.102 ± 0.0019 Å
c	15.9149 ± 0.0013 Å
α	90°
β	92.287 ± 0.005°
γ	90°
Cell volume	4267.7 ± 0.6 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	0.0832
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	4120634.cif
106636	2014-03-15	cif/ Adding structures of 4120628, 4120629, 4120630, 4120631, 4120632, 4120633, 4120634 via cif-deposit CGI script.	4120634.cif