Crystallography Open Database

Information card for entry 4065058

Preview

Coordinates	4065058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H29 Cl Ir N
Calculated formula	C32 H29 Cl Ir N
SMILES	[Ir]12345(Cl)([n]6ccccc6c6ccccc16)[c]1([c]5([c]4([c]3([c]21C)C)C)C)c1ccc(c2ccccc2)cc1
Title of publication	Organometallic Iridium(III) Cyclopentadienyl Anticancer Complexes Containing C,N-Chelating Ligands
Authors of publication	Liu, Zhe; Habtemariam, Abraha; Pizarro, Ana M.; Clarkson, Guy J.; Sadler, Peter J.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	17
Pages of publication	4702
a	10.0094 ± 0.0004 Å
b	22.9497 ± 0.0006 Å
c	11.2128 ± 0.0004 Å
α	90°
β	103.473 ± 0.003°
γ	90°
Cell volume	2504.84 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0377
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
178503 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/50.	4065058.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4065058.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4065058.cif
33146	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4065058, 4065059 via cif-deposit CGI script.	4065058.cif