Crystallography Open Database

Information card for entry 1551047

Preview

Coordinates	1551047.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(μ-N2)[Mo(TBOS)3]2
Formula	C72 H162 Mo2 N2 O24 Si6
Calculated formula	C72 H162 Mo2 N2 O24 Si6
SMILES	C(C)(C)(C)O[Si](O[Mo]1([N]#[N][Mo]2(O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)([O](C(C)(C)C)[Si](O2)(OC(C)(C)C)OC(C)(C)C)O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)[O](C(C)(C)C)[Si](O1)(OC(C)(C)C)OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
Title of publication	Reactive Coordinatively Saturated Mo(III) Complex: Exploiting the Adaptive Hapticity of Tris(tert-butoxy)silanolate Ligands
Authors of publication	Pucino, Margherita; Allouche, Florian; Gordon, Christopher P.; Wörle, Michael; Mougel, Victor; Coperet, Christophe
Journal of publication	Chemical Science
Year of publication	2019
a	14.3543 ± 0.0009 Å
b	22.6953 ± 0.0016 Å
c	30.713 ± 0.002 Å
α	90°
β	98.374 ± 0.002°
γ	90°
Cell volume	9898.9 ± 1.1 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103.6 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1208
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.1782
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
215156 (current)	2019-05-15	cif/ Adding structures of 1551046, 1551047, 1551048, 1551049, 1551050, 1551051, 1551052, 1551053, 1551054 via cif-deposit CGI script.	1551047.cif