Crystallography Open Database

Information card for entry 4108761

Preview

Coordinates	4108761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H108 Mo2 N6 O9
Calculated formula	C72 H96 Mo2 N6 O8
Title of publication	Addition of Mild Electrophiles to a Mo\τbN Triple Bond and Nitrile Synthesis via Metal-Mediated N-Atom Transfer to Acid Chlorides
Authors of publication	Soumya Sarkar; 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	16128 - 16129
a	14.3169 ± 0.0017 Å
b	29.023 ± 0.003 Å
c	18.438 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7661.3 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1412
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.1949
Goodness-of-fit parameter for all reflections included in the refinement	0.866
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
178833 (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 4/10/87.	4108761.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108761.cif
57131	2012-05-17	cif/ Adding structures of 4108761 via cif-deposit CGI script.	4108761.cif