Crystallography Open Database

Information card for entry 1559319

Preview

Coordinates	1559319.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(BDI)Nb(OC(H)O)(N[BO2C6H12]tBu)(NtBu)
Chemical name	Formato-(N-(tert-butyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-amino)-(tert-butyl)imino-(N,N?-bis(2,6-diisopropylphenyl)-3,5-dimethyl-B-diketiminato)-niobium(V)
Formula	C44 H72 B N4 Nb O4
Calculated formula	C44 H72 B N4 Nb O4
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)B1OC(C(C)(C)O1)(C)C)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	12.535 ± 0.0005 Å
b	17.446 ± 0.0008 Å
c	20.5667 ± 0.0008 Å
α	90°
β	96.552 ± 0.002°
γ	90°
Cell volume	4468.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1559319.cif