Crystallography Open Database

Information card for entry 4107341

Preview

Coordinates	4107341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H40 Mo N3 Na O3
Calculated formula	C31 H40 Mo N3 Na O3
SMILES	[Na]12([O]=CN(C)C)[O]3[Mo]4(N(C)C)(Oc5c(c6c4c(ccc6)c4cccc(c34)C(C)(C)C)cccc5C(C)(C)C)=[N]1[Na]1([O]=CN(C)C)[O]3[Mo]4(N(C)C)(Oc5c(c6c4c(ccc6)c4cccc(c34)C(C)(C)C)cccc5C(C)(C)C)=[N]12
Title of publication	Synthesis, Characterization, and Reactivity of a d2, Mo(IV) Complex Supported by a New OCO-Trianionic Pincer Ligand
Authors of publication	Soumya Sarkar; Adam R. Carlson; Melanie K. Veige; Joseph M. Falkowski; Khalil A. Abboud; Adam S. Veige
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	1116 - 1117
a	14.1177 ± 0.001 Å
b	14.6884 ± 0.001 Å
c	15.0127 ± 0.001 Å
α	90°
β	100.867 ± 0.001°
γ	90°
Cell volume	3057.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0377
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0695
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
178819 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/73.	4107341.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107341.cif
55006	2012-05-02	cif/ Adding structures of 4107341 via cif-deposit CGI script.	4107341.cif