Crystallography Open Database

Information card for entry 4108762

Preview

Coordinates	4108762.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H37 Ir N P S
Calculated formula	C27 H37 Ir N P S
SMILES	[Ir]123456(SC7=Cc8ccccc8C7([P]1(C(C)C)C(C)C)C(=N2)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
Title of publication	New Cationic and Zwitterionic Cp*M(κ2-P,S) Complexes (M = Rh, Ir): Divergent Reactivity Pathways Arising from Alternative Modes of Ancillary Ligand Participation in Substrate Activation
Authors of publication	Kevin D. Hesp; Robert McDonald; Michael J. Ferguson; Mark Stradiotto
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	16394 - 16406
a	8.0173 ± 0.0005 Å
b	19.397 ± 0.0013 Å
c	16.3635 ± 0.0011 Å
α	90°
β	95.6603 ± 0.0009°
γ	90°
Cell volume	2532.3 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0227
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0512
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
178833 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/87.	4108762.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108762.cif
57132	2012-05-17	cif/ Adding structures of 4108762 via cif-deposit CGI script.	4108762.cif