Information card for entry 1505026

Structure parameters

• Common name: p-CymRuCl2(phenoxbenzimid).EtOAc
• Formula: C35 H37 Cl2 N3 O4 Ru
• Calculated formula: C35 H37 Cl2 N3 O4 Ru
• SMILES: [Ru]12345(Cl)(Cl)([n]6cn(c7c6cccc7)CC(=O)N6c7ccccc7Oc7c6cccc7)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C)C(C)C.O=C(OCC)C
• Title of publication: Development of ruthenium antitumor drugs that overcome multidrug resistance mechanisms.
• Authors of publication: Vock, Carsten A.; Ang, Wee Han; Scolaro, Claudine; Phillips, Andrew D.; Lagopoulos, Lucienne; Juillerat-Jeanneret, Lucienne; Sava, Gianni; Scopelliti, Rosario; Dyson, Paul J.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2007
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 2166 - 2175
• a: 12.658 ± 0.003 Å
• b: 14.916 ± 0.005 Å
• c: 17.958 ± 0.004 Å
• α: 90°
• β: 102.445 ± 0.018°
• γ: 90°
• Cell volume: 3310.9 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1463
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No