Crystallography Open Database

Information card for entry 1518898

Preview

Coordinates	1518898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 Cl F Ir N
Calculated formula	C21 H22 Cl F Ir N
SMILES	[Ir]12345(Cl)([n]6ccccc6c6ccc(F)cc16)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Contrasting Anticancer Activity of Half-Sandwich Iridium(III) Complexes Bearing Functionally Diverse 2-Phenylpyridine Ligands.
Authors of publication	Millett, Adam J.; Habtemariam, Abraha; Romero-Canelón, Isolda; Clarkson, Guy J.; Sadler, Peter J.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	11
Pages of publication	2683 - 2694
a	8.27453 ± 0.00011 Å
b	15.70747 ± 0.00016 Å
c	13.83772 ± 0.00014 Å
α	90°
β	93.1162 ± 0.0011°
γ	90°
Cell volume	1795.86 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0225
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0478
Weighted residual factors for all reflections included in the refinement	0.049
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518898.cif
141395	2015-07-09	cif/ Updating files of 1518897, 1518898 Original log message: Adding full bibliography for 1518897--1518898.cif.	1518898.cif
134391	2015-03-26	cif/ Adding structures of 1518897, 1518898 via cif-deposit CGI script.	1518898.cif