Crystallography Open Database

Information card for entry 7116194

Preview

Coordinates	7116194.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 2
Formula	C48 H61 Br0 Cl N3 Nb O
Calculated formula	C48 H61 Cl N3 Nb O
SMILES	CC1=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb]21(N(C(C)(C)C)C(C=C(c1ccccc1)O2)(c1ccc(cc1)Cl))=Nc1c(cccc1C(C)C)C(C)C
Title of publication	Regioselective [2+2] and [4+2] cycloaddition reactivity in an asymmetric niobium(bisimido) moiety towards unsaturated organic molecules.
Authors of publication	Obenhuber, A. H.; Gianetti, T. L.; Bergman, R. G.; Arnold, J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2014
Journal volume	51
Journal issue	7
Pages of publication	1278 - 1281
a	11.3526 ± 0.0007 Å
b	19.7589 ± 0.0012 Å
c	20.1301 ± 0.0013 Å
α	96.454 ± 0.004°
β	102.126 ± 0.003°
γ	91.32 ± 0.004°
Cell volume	4381.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
180275 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116194.cif
129293	2015-01-01	cif/ Adding structures of 7116194, 7116195, 7116196, 7116197, 7116198 via cif-deposit CGI script.	7116194.cif