Crystallography Open Database

Information card for entry 4107338

Preview

Coordinates	4107338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H57 Mo N3 O4
Calculated formula	C36 H57 Mo N3 O4
SMILES	[Mo]12(Oc3c(c4c2c(ccc4)c2cccc(c2O1)C(C)(C)C)cccc3C(C)(C)C)(N(C)C)([NH](C)C)[NH](C)C.O(C)CCOC
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	8.5921 ± 0.001 Å
b	11.8394 ± 0.0014 Å
c	18.796 ± 0.002 Å
α	87.278 ± 0.002°
β	89.349 ± 0.002°
γ	69.916 ± 0.002°
Cell volume	1793.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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.	4107338.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107338.cif
55003	2012-05-02	cif/ Adding structures of 4107338 via cif-deposit CGI script.	4107338.cif