Crystallography Open Database

Information card for entry 4109915

Preview

Coordinates	4109915.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H78 B N3 Os P2
Calculated formula	C53 H78 B N3 Os P2
SMILES	[OsH]([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)([N]#CC)([N]#CC)c1[nH+]c(ccc1)CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	14.752 ± 0.002 Å
b	12.051 ± 0.002 Å
c	29.708 ± 0.005 Å
α	90°
β	95.005 ± 0.003°
γ	90°
Cell volume	5261.2 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.183
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.	4109915.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109915.cif
58693	2012-05-29	cif/ Adding structures of 4109915 via cif-deposit CGI script.	4109915.cif