Crystallography Open Database

Information card for entry 7052738

Preview

Coordinates	7052738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H35 Ir N P S
Calculated formula	C28 H35 Ir N P S
SMILES	[Ir]12345(SC#N)([P](c6c(cccc6C)C5)(c5c(cccc5C)C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Synthesis and reactivity of half-sandwich (η5-C5Me5)Ir(iii) complexes of a cyclometallated aryl phosphine ligand
Authors of publication	Campos, Jesús; Álvarez, Eleuterio; Carmona, Ernesto
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	10
Pages of publication	2122
a	18.1597 ± 0.0009 Å
b	8.2917 ± 0.0004 Å
c	16.8404 ± 0.0007 Å
α	90°
β	95.143 ± 0.001°
γ	90°
Cell volume	2525.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0397
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
180081 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/27.	7052738.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052738.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052738.cif
28144	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7052737, 7052738, 7052739, 7052740 via cif-deposit CGI script.	7052738.cif