Crystallography Open Database

Information card for entry 4066263

Preview

Coordinates	4066263.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 5a
Formula	C25 H22 I O Os P S
Calculated formula	C25 H22 I O Os P S
SMILES	[Os]1234(I)([P](c5ccccc5)(c5ccccc5)c5ccccc5)([c]5([cH]1[cH]2[cH]3[cH]45)SC)C#[O]
Title of publication	Thermal Rearrangement of Osmabenzenes to Osmium Cyclopentadienyl Complexes†
Authors of publication	Johns, Paul M.; Roper, Warren R.; Woodgate, Scott D.; Wright, L. James
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	21
Pages of publication	5358
a	7.8046 ± 0.0003 Å
b	16.4655 ± 0.0005 Å
c	18.1317 ± 0.0006 Å
α	90°
β	90 ± 0.001°
γ	90°
Cell volume	2330.04 ± 0.14 Å³
Cell temperature	84 ± 2 K
Ambient diffraction temperature	84 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P 21 n b
Hall space group symbol	P -2bc 2a
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
178554 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/62.	4066263.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066263.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066263.cif
33842	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066260, 4066261, 4066262, 4066263 via cif-deposit CGI script.	4066263.cif