Information card for entry 4349276

Structure parameters

• Formula: C113 H88 O18 Ru8 S2
• Calculated formula: C113 H88 O18 Ru8 S2
• SMILES: [Ru]1234567([Ru]89%10%11([Ru]%121([Ru]28(C#[O])(C#[O])C#[O])([cH]1[c]25[c]56[C@@H](c6sc(cc6)[C@@H]([c]68[cH]%13[Ru]%14%15%16%17%186([Ru]6%19%20%21([Ru]%22%15([Ru]%166(C#[O])(C#[O])C#[O])([cH]%23[c]8%17[c]%18([c]%13%14[C@@H](c6sc(cc6)[C@@H]([c]3([c]42[cH]9[cH]%10[cH]%11[cH]1%12)[cH]75)c1ccc(cc1)C)c1ccc(cc1)C)[cH]%21[cH]%19[cH]%20[cH]%22%23)(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O])c1ccc(cc1)C)c1ccc(cc1)C)(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O].c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Coordination-Induced Molecular Tweezing: Ruthenium Clusters Docked at Azuliporphyrinogens.
• Authors of publication: Białek, Michał J; Sprutta, Natasza; Latos-Grażyński, Lechosław
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 22
• Pages of publication: 12061 - 12073
• a: 31.004 ± 0.006 Å
• b: 28.866 ± 0.005 Å
• c: 22.39 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20038 ± 6 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No