Crystallography Open Database

Information card for entry 4072451

Preview

Coordinates	4072451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H24 Ir O P S3
Calculated formula	C13 H24 Ir O1.003 P S3.003
Title of publication	Reactions of (η5-C5Me5)Ir(PMe3)(SH)2and (η5-C5Me5)Ir(PMe3)(SH)(H) with Thionylaniline (PhNSO) to Give Novel Iridium S3O and S2O Complexes
Authors of publication	Shaver, Alan; El Mouatassim, Bouchra; Mortini, Florent; Bélanger-Gariépy, Francine; Lough, Alan
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	17
Pages of publication	4229
a	12.5674 ± 0.0014 Å
b	8.5789 ± 0.001 Å
c	16.8698 ± 0.0018 Å
α	90°
β	99.724 ± 0.011°
γ	90°
Cell volume	1792.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0399
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178613 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/24.	4072451.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072451.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072451.cif
45819	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4072451 via cif-deposit CGI script.	4072451.cif