Crystallography Open Database

Information card for entry 4337149

Preview

Coordinates	4337149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 Cl2 N2 O2.5 Ru
Calculated formula	C22 H25 Cl2 N2 O2.5 Ru
SMILES	[Ru]123456(Cl)([n]7ccccc7C(=O)N1c1ccccc1Cl)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C.O.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	17.82 ± 0.0004 Å
b	10.5378 ± 0.0002 Å
c	24.2106 ± 0.0006 Å
α	90°
β	102.25 ± 0.001°
γ	90°
Cell volume	4442.84 ± 0.17 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	0.0357
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0726
Weighted residual factors for all reflections included in the refinement	0.0785
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4337149.cif
106186	2014-03-15	cif/ Adding structures of 4337149 via cif-deposit CGI script.	4337149.cif