Crystallography Open Database

Information card for entry 4109913

Preview

Coordinates	4109913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H59 B F4 O2 Os P2
Calculated formula	C34 H59 B F4 O2 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)[O]=C(C)C.[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	12.452 ± 0.002 Å
b	16.517 ± 0.003 Å
c	18.408 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3786 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0843
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4109913.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109913.cif
58691	2012-05-29	cif/ Adding structures of 4109913 via cif-deposit CGI script.	4109913.cif