Crystallography Open Database

Information card for entry 4337147

Preview

Coordinates	4337147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Cl3 Ir N2 O2
Calculated formula	C22 H24 Cl3 Ir N2 O2
SMILES	[Ir]12345(Cl)([n]6ccccc6C(=O)N1c1ccc(Cl)cc1Cl)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.O
Title of publication	Rhodium, iridium, and ruthenium half-sandwich picolinamide complexes as anticancer agents.
Authors of publication	Almodares, Zahra; Lucas, Stephanie J.; Crossley, Benjamin D.; Basri, Aida M.; Pask, Christopher M.; Hebden, Andrew J.; Phillips, Roger M.; McGowan, Patrick C.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	2
Pages of publication	727 - 736
a	9.7097 ± 0.0009 Å
b	14.634 ± 0.0015 Å
c	16.3669 ± 0.0015 Å
α	90°
β	96.546 ± 0.004°
γ	90°
Cell volume	2310.4 ± 0.4 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	0.0318
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0444
Weighted residual factors for all reflections included in the refinement	0.0477
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
179474 (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 4/33/71.	4337147.cif
106184	2014-03-15	cif/ Adding structures of 4337147 via cif-deposit CGI script.	4337147.cif