Crystallography Open Database

Information card for entry 4085604

Preview

Coordinates	4085604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H30 Ag Cl F6 Ir N O5 P2 S2
Calculated formula	C39 H30 Ag Cl F6 Ir N O5 P2 S2
SMILES	[Ir]([Ag]N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
Title of publication	Iridium(I) Complexes of π-Acidic Carboxamides
Authors of publication	Bohle, D. Scott; Chua, Zhijie
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	6
Pages of publication	1074
a	11.9375 ± 0.0006 Å
b	17.6813 ± 0.0008 Å
c	19.8625 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4192.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	10
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	0.0276
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0499
Weighted residual factors for all reflections included in the refinement	0.0508
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4085604.cif
134852	2015-04-04	cif/ Updating files of 4085598, 4085599, 4085600, 4085601, 4085602, 4085603, 4085604 Original log message: Adding full bibliography for 4085598--4085604.cif.	4085604.cif
133785	2015-03-11	cif/ Adding structures of 4085598, 4085599, 4085600, 4085601, 4085602, 4085603, 4085604 via cif-deposit CGI script.	4085604.cif