Crystallography Open Database

Information card for entry 4085841

Preview

Coordinates	4085841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H53 N Os P2 S
Calculated formula	C31 H50.12 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	10.1952 ± 0.0006 Å
b	16.2072 ± 0.001 Å
c	19.8843 ± 0.0012 Å
α	90°
β	104.025 ± 0.001°
γ	90°
Cell volume	3187.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0604
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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.	4085841.cif
140189	2015-07-05	cif/ Updating files of 4085838, 4085839, 4085840, 4085841 Original log message: Adding full bibliography for 4085838--4085841.cif.	4085841.cif
136845	2015-05-18	cif/ Adding structures of 4085838, 4085839, 4085840, 4085841 via cif-deposit CGI script.	4085841.cif