Crystallography Open Database

Information card for entry 4109916

Preview

Coordinates	4109916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H56 B F4 N O Os P2
Calculated formula	C33 H56 B F4 N O Os P2
SMILES	[OsH2]1([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)([O]=C(c2c1cccc2)c1ccccc1)[N]#CC.[B](F)(F)(F)[F-]
Title of publication	Understanding the Formation of N-H Tautomers from α-Substituted Pyridines: Tautomerization of 2-Ethylpyridine Promoted by Osmium
Authors of publication	María L. Buil; Miguel A. Esteruelas; Karin Garcés; Montserrat Oliván; Enrique Oñate
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10998 - 10999
a	12.015 ± 0.004 Å
b	20.5 ± 0.006 Å
c	14.826 ± 0.005 Å
α	90°
β	99.001 ± 0.005°
γ	90°
Cell volume	3607 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0618
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.0571
Goodness-of-fit parameter for all reflections included in the refinement	0.774
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
178845 (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 4/10/99.	4109916.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109916.cif
58694	2012-05-29	cif/ Adding structures of 4109916 via cif-deposit CGI script.	4109916.cif