Crystallography Open Database

Information card for entry 1559327

Preview

Coordinates	1559327.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(κ1-BDI)Nb(NtBu)(NHtBu)(SCPh3)
Chemical name	(tert-butyl)amino-(tert-butyl)imino-(triphenylmethylthiolato)-(N-(4-((2,6-diisopropylphenyl)imino)pent-2-en-2-yl)-2,6-diisopropylanilido)-niobium(V)
Formula	C56 H75 N4 Nb S
Calculated formula	C56 H75 N4 Nb S
SMILES	C(=C\C(=N\c1c(cccc1C(C)C)C(C)C)\C)(\C)N(c1c(cccc1C(C)C)C(C)C)[Nb](=NC(C)(C)C)(NC(C)(C)C)SC(c1ccccc1)(c1ccccc1)c1ccccc1
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	13.4066 ± 0.0004 Å
b	13.5108 ± 0.0004 Å
c	14.4569 ± 0.0004 Å
α	101.715 ± 0.001°
β	96.702 ± 0.002°
γ	90.848 ± 0.002°
Cell volume	2544.57 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0416
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1559327.cif