Crystallography Open Database

Information card for entry 4107337

Preview

Coordinates	4107337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H53 Cl Mo N2 O2
Calculated formula	C42 H53 Cl Mo N2 O2
SMILES	[NH](C)([Mo]12(Cl)(c3c(cccc3c3c(c(ccc3)C(C)(C)C)O2)c2c(c(ccc2)C(C)(C)C)O1)[NH](C)C)C.c1ccccc1.c1ccccc1
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	10.4875 ± 0.0008 Å
b	17.2088 ± 0.0013 Å
c	21.1554 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3818.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.241
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.	4107337.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107337.cif
55002	2012-05-02	cif/ Adding structures of 4107337 via cif-deposit CGI script.	4107337.cif