Crystallography Open Database

Information card for entry 4084057

Preview

Coordinates	4084057.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=C=C(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	16.2629 ± 0.0007 Å
b	14.3958 ± 0.0006 Å
c	19.3703 ± 0.0008 Å
α	90°
β	105.462 ± 0.001°
γ	90°
Cell volume	4370.8 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.0334
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0576
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	4084057.cif
123075	2014-09-06	cif/ Updating files of 4084056, 4084057, 4084058 Original log message: Adding full bibliography for 4084056--4084058.cif.	4084057.cif
120662	2014-07-23	cif/ Adding structures of 4084056, 4084057, 4084058 via cif-deposit CGI script.	4084057.cif