Crystallography Open Database

Information card for entry 1559318

Preview

Coordinates	1559318.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(BDI)Nb(OC(H)O)(N[SiH2nBu]tBu)(NtBu)
Chemical name	Formato-(N-(tert-butyl)-1-phenylsilyl)amino-(tert-butyl)imino-(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-niobium(V)
Formula	C42 H71 N4 Nb O2 Si
Calculated formula	C42 H71 N4 Nb O2 Si
SMILES	C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb](N1c1c(cccc1C(C)C)C(C)C)(=NC(C)(C)C)(N(C(C)(C)C)[SiH2]CCCC)OC=O)C
Title of publication	1,2-Addition and cycloaddition reactions of niobium bis(imido) and oxo imido complexes
Authors of publication	Fostvedt, Jade I.; Grant, Lauren N.; Kriegel, Benjamin M.; Obenhuber, Andreas H.; Lohrey, Trevor D.; Bergman, Robert G.; Arnold, John
Journal of publication	Chemical Science
Year of publication	2020
a	10.6503 ± 0.0007 Å
b	24.6381 ± 0.0015 Å
c	16.5787 ± 0.0011 Å
α	90°
β	97.111 ± 0.003°
γ	90°
Cell volume	4316.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0396
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
258285 (current)	2020-10-10	cif/ Adding structures of 1559314, 1559315, 1559316, 1559317, 1559318, 1559319, 1559320, 1559321, 1559322, 1559323, 1559324, 1559325, 1559326, 1559327, 1559328, 1559329 via cif-deposit CGI script.	1559318.cif