Crystallography Open Database

Information card for entry 4334281

Preview

Coordinates	4334281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H31 Cl Ir N3 O
Calculated formula	C31 H31 Cl Ir N3 O
SMILES	[Ir]12345(Cl)([n]6cccc6=C(c6ccc(OCc7ccccn7)cc6)c6cccn16)[c]1([c]5([c]4([c]2([c]31C)C)C)C)C
Title of publication	DNA Binding and Anti-Cancer Activity of Redox-Active Heteroleptic Piano-Stool Ru(II), Rh(III), and Ir(III) Complexes Containing 4-(2-Methoxypyridyl)phenyldipyrromethene
Authors of publication	Rakesh Kumar Gupta; Rampal Pandey; Gunjan Sharma; Ritika Prasad; Biplob Koch; Saripella Srikrishna; Pei-Zhou Li; Qiang Xu; Daya Shankar Pandey
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	3687 - 3698
a	10.536 ± 0.002 Å
b	18.093 ± 0.004 Å
c	14.968 ± 0.003 Å
α	90°
β	92.2 ± 0.03°
γ	90°
Cell volume	2851.2 ± 1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0415
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
179445 (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 4/33/42.	4334281.cif
100098	2014-02-04	cif/ Adding structures of 4334281 via cif-deposit CGI script.	4334281.cif