Crystallography Open Database

Information card for entry 4304894

Preview

Coordinates	4304894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H34 Cl4 Ir N2 O3 P S
Calculated formula	C35 H30 Cl4 Ir N2 O P S
SMILES	[Ir](Cl)(Cl)(Cl)(Cl)([N]#CC)[N](SCc1ccccc1)=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O
Title of publication	A Unique Family of Stable and Water-Soluble S-Nitrosothiol Complexes
Authors of publication	Laura L. Perissinotti; Gregory Leitus; Linda Shimon; Dario Estrin; Fabio Doctorovich
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	4723 - 4733
a	20.053 ± 0.002 Å
b	7.25 ± 0.0005 Å
c	26.738 ± 0.003 Å
α	90°
β	104.463 ± 0.005°
γ	90°
Cell volume	3764.1 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
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	0.1214
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1969
Weighted residual factors for all reflections included in the refinement	0.2184
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
256620 (current)	2020-09-22	cif/4 Fixing some Z values and formulae	4304894.cif
179086	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/48.	4304894.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304894.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304894.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304894.cif