Crystallography Open Database

Information card for entry 4126181

Preview

Coordinates	4126181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H72 Cl4 N3 Nb
Calculated formula	C42 H72 Cl4 N3 Nb
SMILES	[Nb]1(Cl)(Cl)(Cl)(Cl)[N](=CC=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Structural and Electronic Noninnocence of α-Diimine Ligands on Niobium for Reductive C-Cl Bond Activation and Catalytic Radical Addition Reactions.
Authors of publication	Nishiyama, Haruka; Ikeda, Hideaki; Saito, Teruhiko; Kriegel, Benjamin; Tsurugi, Hayato; Arnold, John; Mashima, Kazushi
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	18
Pages of publication	6494 - 6505
a	15.1156 ± 0.0012 Å
b	13.154 ± 0.0008 Å
c	24.238 ± 0.003 Å
α	90°
β	104.615 ± 0.004°
γ	90°
Cell volume	4663.3 ± 0.7 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197303 (current)	2017-06-04	cif/ Adding structures of 4126177, 4126178, 4126179, 4126180, 4126181 via cif-deposit CGI script.	4126181.cif