Crystallography Open Database

Information card for entry 1572426

Preview

Coordinates	1572426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H67 I N2 O Sc2
Calculated formula	C40 H67 I N2 O Sc2
Title of publication	Dinitrogen reduction chemistry with scandium provides a complex with two side-on (N[double bond, length as m-dash]N)<sup>2-</sup> ligands bound to one metal: (C<sub>5</sub>Me<sub>5</sub>)Sc[(µ-η<sup>2</sup>:η<sup>2</sup>-N<sub>2</sub>)Sc(C<sub>5</sub>Me<sub>5</sub>)<sub>2</sub>]<sub>2</sub>.
Authors of publication	Queen, Joshua D.; Rajabi, Ahmadreza; Goudzwaard, Quinn E.; Yuan, Qiong; Nguyen, Dang Khoa; Ziller, Joseph W.; Furche, Filipp; Xi, Zhenfeng; Evans, William J.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	39
Pages of publication	16069 - 16078
a	13.4651 ± 0.0009 Å
b	14.9197 ± 0.001 Å
c	20.5495 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	4128.3 ± 0.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
296405 (current)	2024-12-06	cif/ Updating files of 1572423, 1572424, 1572425, 1572426, 1572427, 1572428 Original log message: Adding full bibliography for 1572423--1572428.cif.	1572426.cif
294297	2024-08-31	cif/ Adding structures of 1572423, 1572424, 1572425, 1572426, 1572427, 1572428 via cif-deposit CGI script.	1572426.cif