Crystallography Open Database

Information card for entry 4115254

Preview

Coordinates	4115254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H27 I2 Ir O P2 S
Calculated formula	C28 H27 I2 Ir O P2 S
SMILES	[Ir]1(I)(I)([P](CP(=[S]1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])CC
Title of publication	Steric and Electronic Effects on the Reactivity of Rh and Ir Complexes Containing P-S, P-P, and P-O Ligands. Implications for the Effects of Chelate Ligands in Catalysis
Authors of publication	Luca Gonsalvi; Harry Adams; Glenn J. Sunley; Evert Ditzel; Anthony Haynes
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	13597 - 13612
a	10.2276 ± 0.001 Å
b	16.9486 ± 0.0017 Å
c	17.2942 ± 0.0016 Å
α	90°
β	102.196 ± 0.002°
γ	90°
Cell volume	2930.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
178923 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/52.	4115254.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115254.cif
68707	2012-11-20	cif/ Adding structures of 4115254 via cif-deposit CGI script.	4115254.cif