Crystallography Open Database

Information card for entry 4065596

Preview

Coordinates	4065596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H29 Cl2 Ir N2 O4 S
Calculated formula	C18 H29 Cl2 Ir N2 O4 S
SMILES	[Ir]12345(OS(O1)(=O)=O)([c]1([c]2([c]5([c]4([c]31C)C)C)C)C)=C1N(C(=C(N1C)C)C)C.C(Cl)Cl
Title of publication	Effect of Ancillary Ligands and Solvents on H/D Exchange Reactions Catalyzed by Cp*Ir Complexes
Authors of publication	Feng, Yuee; Jiang, Bi; Boyle, Paul A.; Ison, Elon A.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	13
Pages of publication	2857
a	8.6416 ± 0.0005 Å
b	24.5383 ± 0.0014 Å
c	11.1459 ± 0.0006 Å
α	90°
β	112.212 ± 0.002°
γ	90°
Cell volume	2188.1 ± 0.2 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	7
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	0.0547
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
178548 (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 4/06/55.	4065596.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4065596.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4065596.cif
33617	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4065596, 4065597, 4065598, 4065599, 4065600 via cif-deposit CGI script.	4065596.cif