Crystallography Open Database

Information card for entry 4084058

Preview

Coordinates	4084058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H52 B N6 O Os P
Calculated formula	C48 H52 B N6 O Os P
SMILES	[Os]12([P](C(C)C)(C(C)C)C(C)C)([n]3n([B](n4[n]1ccc4)(n1[n]2ccc1)C#CC(c1ccccc1)c1ccccc1)ccc3)(C=C(c1ccccc1)c1ccccc1)C#[O]
Title of publication	Osmium-Acyl Decarbonylation Promoted by Tp-Mediated Allenylidene Abstraction: A New Role of the Tp Ligand
Authors of publication	Bajo, Sonia; Esteruelas, Miguel A.; López, Ana M.; Oñate, Enrique
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	15
Pages of publication	4057
a	8.833 ± 0.0012 Å
b	11.6852 ± 0.0016 Å
c	20.45 ± 0.003 Å
α	93.345 ± 0.002°
β	91.762 ± 0.002°
γ	95.864 ± 0.002°
Cell volume	2094.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.128
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
178729 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/40.	4084058.cif
123075	2014-09-06	cif/ Updating files of 4084056, 4084057, 4084058 Original log message: Adding full bibliography for 4084056--4084058.cif.	4084058.cif
120662	2014-07-23	cif/ Adding structures of 4084056, 4084057, 4084058 via cif-deposit CGI script.	4084058.cif