Crystallography Open Database

Information card for entry 4082246

Preview

Coordinates	4082246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H50 O4 Os P2 S
Calculated formula	C60 H50 O4 Os P2 S
SMILES	[Os]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([O]=C(C=C2C(=CC(=C1c1ccccc1)c1ccccc1)C(=O)OCC)OC)C#[S]
Title of publication	An Osmabenzofuran from Reaction between Os(PhC⋮CPh)(CS)(PPh3)2and Methyl Propiolate and the C-Protonation of this Compound to Form a Tethered Osmabenzene
Authors of publication	Clark, George R.; Johns, Paul M.; Roper, Warren R.; Wright, L. James
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	7
Pages of publication	1771
a	12.1903 ± 0.0002 Å
b	12.9598 ± 0.0001 Å
c	16.9421 ± 0.0003 Å
α	84.033 ± 0.001°
β	88.025 ± 0.001°
γ	70.33 ± 0.001°
Cell volume	2506.74 ± 0.07 Å³
Cell temperature	84 ± 2 K
Ambient diffraction temperature	84 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
178711 (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 4/08/22.	4082246.cif
99246	2014-01-30	cif/ Adding structures of 4082246 via cif-deposit CGI script.	4082246.cif