Crystallography Open Database

Information card for entry 1533374

Preview

Coordinates	1533374.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Chlorido-(pentamethylcyclopentadienyl)- (N-n-butyl-(para-trifluoromethylphenyl)(methylester)benzimidazol-κN,C)iridium(II)
Formula	C30 H33 Cl F3 Ir N2 O2
Calculated formula	C30 H33 Cl F3 Ir N2 O2
SMILES	[Ir]12345(c6c(c7[n]5c5c(n7CCCC)ccc(c5)C(=O)OC)ccc(c6)C(F)(F)F)(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Novel C,N-Cyclometalated Benzimidazole Ruthenium(II) and Iridium(III) Complexes as Antitumor and Antiangiogenic Agents: A Structure-Activity Relationship Study.
Authors of publication	Yellol, Jyoti; Pérez, Sergio A; Buceta, Alicia; Yellol, Gorakh; Donaire, Antonio; Szumlas, Piotr; Bednarski, Patrick J.; Makhloufi, Gamall; Janiak, Christoph; Espinosa, Arturo; Ruiz, José
Journal of publication	Journal of medicinal chemistry
Year of publication	2015
Journal volume	58
Journal issue	18
Pages of publication	7310 - 7327
a	11.3662 ± 0.0009 Å
b	17.1523 ± 0.0013 Å
c	15.528 ± 0.0015 Å
α	90°
β	111.111 ± 0.002°
γ	90°
Cell volume	2824.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1275
Residual factor for significantly intense reflections	0.1147
Weighted residual factors for significantly intense reflections	0.2639
Weighted residual factors for all reflections included in the refinement	0.2721
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
159608 (current)	2015-10-05	cif/ Adding structures of 1533374 via cif-deposit CGI script.	1533374.cif