Crystallography Open Database

Information card for entry 1559314

Preview

Coordinates	1559314.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(BDI)Nb(NtBu)(μ-S)]2
Chemical name	bis(μ2-sulfido)-bis(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-diniobium(V)
Formula	C66 H100 N6 Nb2 S2
Calculated formula	C66 H100 N6 Nb2 S2
SMILES	C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb]2(N1c1c(cccc1C(C)C)C(C)C)(=NC(C)(C)C)S[Nb]1([N](=C(C=C(C)N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)(=NC(C)(C)C)S2)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	22.292 ± 0.005 Å
b	14.181 ± 0.005 Å
c	22.91 ± 0.005 Å
α	90 ± 0.005°
β	117.461 ± 0.005°
γ	90 ± 0.005°
Cell volume	6426 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0244
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.0598
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71069 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.	1559314.cif