Crystallography Open Database

Information card for entry 4333612

Preview

Coordinates	4333612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 Cl Ir N5 S
Calculated formula	C24 H23 Cl Ir N5 S
SMILES	[Ir]123([S]=C(N[NH2]1)NC)([n]1c(c4c2cccc4)cccc1)[n]1c(c2c3cccc2)cccc1.[Cl-]
Title of publication	Novel Bis-C,N-Cyclometalated Iridium(III) Thiosemicarbazide Antitumor Complexes: Interactions with Human Serum Albumin and DNA, and Inhibition of Cathepsin B
Authors of publication	José Ruiz; Consuelo Vicente; Concepción de Haro; Delia Bautista
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	974 - 982
a	15.5488 ± 0.0012 Å
b	9.3007 ± 0.0007 Å
c	20.6588 ± 0.0017 Å
α	90°
β	90.836 ± 0.002°
γ	90°
Cell volume	2987.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0398
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0634
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
179439 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/36.	4333612.cif
99408	2014-01-31	cif/ Adding structures of 4333612 via cif-deposit CGI script.	4333612.cif