Information card for entry 1533375

Structure parameters

• Chemical name: Chlorido-(1-methyl-4-isopropyl-benzene)- (N-n-butyl-(para-trifluoromethylphenyl)(methylester)benzimidazol-κN,C)ruthenium(II)
• Formula: C30 H32 Cl F3 N2 O2 Ru
• Calculated formula: C30 H32 Cl F3 N2 O2 Ru
• SMILES: [Ru]123456(Cl)([c]7([cH]1[cH]2[c]3([cH]4[cH]57)C(C)C)C)[n]1c(n(c2ccc(cc12)C(=O)OC)CCCC)c1ccc(cc61)C(F)(F)F
• 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: 12.5656 ± 0.0006 Å
• b: 17.1429 ± 0.0008 Å
• c: 13.9971 ± 0.0007 Å
• α: 90°
• β: 108.785 ± 0.002°
• γ: 90°
• Cell volume: 2854.5 ± 0.2 ų
• 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No