Information card for entry 1516542

Structure parameters

• Formula: C50 H62 N8 O11 P2 Ru2
• Calculated formula: C50 H62 N8 O11 P2 Ru2
• SMILES: [Ru]123456([P]78CN9CN(C7)CN(C8)C9)(OC(=O)C(=O)O1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)CCC(=O)N[C@H](c1ccccc1)[C@H](NC(=O)CC[c]12[Ru]34567([P]89CN%10CN(C8)CN(C9)C%10)(OC(=O)C(=O)O3)[cH]1[cH]4[c]5([cH]6[cH]27)C)c1ccccc1)C.[Ru]123456([P]78CN9CN(C7)CN(C8)C9)(OC(=O)C(=O)O1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)CCC(=O)N[C@@H](c1ccccc1)[C@@H](NC(=O)CC[c]12[Ru]34567([P]89CN%10CN(C8)CN(C9)C%10)(OC(=O)C(=O)O3)[cH]1[cH]4[c]5([cH]6[cH]27)C)c1ccccc1)C.O.O
• Title of publication: Conformational control of anticancer activity: the application of arene-linked dinuclear ruthenium(ii) organometallics
• Authors of publication: Murray, Benjamin S.; Menin, Laure; Scopelliti, Rosario; Dyson, Paul J.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2536
• a: 13.7555 ± 0.0004 Å
• b: 14.6826 ± 0.0005 Å
• c: 16.8467 ± 0.0004 Å
• α: 70.736 ± 0.003°
• β: 76.491 ± 0.002°
• γ: 64.286 ± 0.003°
• Cell volume: 2877.47 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No