Crystallography Open Database

Information card for entry 4085840

Preview

Coordinates	4085840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H51 N Os P2 S
Calculated formula	C27 H48 N Os P2 S
Title of publication	Azole Assisted C‒H Bond Activation Promoted by an Osmium-Polyhydride: Discerning between N and NH
Authors of publication	Eguillor, Beatriz; Esteruelas, Miguel A.; Fernández, Israel; Gómez-Gallego, Mar; Lledós, Agustí; Martín-Ortiz, Mamen; Oliván, Montserrat; Oñate, Enrique; Sierra, Miguel A.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	10
Pages of publication	1898
a	8.3427 ± 0.0017 Å
b	18.809 ± 0.004 Å
c	18.266 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2866.3 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.379
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4085840.cif
140189	2015-07-05	cif/ Updating files of 4085838, 4085839, 4085840, 4085841 Original log message: Adding full bibliography for 4085838--4085841.cif.	4085840.cif
136845	2015-05-18	cif/ Adding structures of 4085838, 4085839, 4085840, 4085841 via cif-deposit CGI script.	4085840.cif