Crystallography Open Database

Information card for entry 4085108

Preview

Coordinates	4085108.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DF5-55h
Formula	C18 H22 I Ir O S
Calculated formula	C18 H22 I Ir O S
SMILES	[Ir]12345(I)([S](C(=O)c6c5cccc6)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
Title of publication	ortho-C‒H Activation of Thiobenzoic Acid: Synthesis, Characterization, and Reactivity of Iridium Thiobenzoate Complexes
Authors of publication	Frasco, Daniel A.; Sommer, Roger D.; Ison, Elon A.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	1
Pages of publication	275
a	8.6278 ± 0.0003 Å
b	13.2227 ± 0.0004 Å
c	16.0076 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1826.19 ± 0.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0161
Residual factor for significantly intense reflections	0.0155
Weighted residual factors for significantly intense reflections	0.0328
Weighted residual factors for all reflections included in the refinement	0.033
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
178740 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/51.	4085108.cif
130810	2015-02-04	cif/ Updating files of 4085106, 4085107, 4085108, 4085109 Original log message: Adding full bibliography for 4085106--4085109.cif.	4085108.cif
129247	2014-12-30	cif/ Adding structures of 4085106, 4085107, 4085108, 4085109 via cif-deposit CGI script.	4085108.cif