Crystallography Open Database

Information card for entry 4068813

Preview

Coordinates	4068813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H37 Br Cl Ir O10 P2
Calculated formula	C21 H37 Br Cl Ir O10 P2
SMILES	[Ir](Br)(Cl)([P](C)(C)C)([P](C)(C)C)(C#[O])[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
Title of publication	Oxidative Addition of Glycosylbromides totrans-Ir(PMe3)2(CO)Cl
Authors of publication	Pelczar, Elizabeth M.; Munro-Leighton, Colleen; Gagné, Michel R.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	3
Pages of publication	663
a	11.7087 ± 0.0002 Å
b	13.337 ± 0.0002 Å
c	19.4696 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3040.35 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178578 (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 4/06/88.	4068813.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068813.cif
39986	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068813 via cif-deposit CGI script.	4068813.cif