Information card for entry 7115458

Structure parameters

• Formula: C67 H39 N3 O10 Ru5
• Calculated formula: C67 H39 N3 O10 Ru5
• SMILES: [Ru]123([n]4c5=C([c]67[c]89[Ru]%10%11%12%13%146([Ru]6%15%16%17([Ru]%18%19%10([Ru]%116(C#[O])(C#[O])C#[O])([CH]%17([CH]%16=[CH]%15[c]8%13[c]%12(C(=c6[n]2c(C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)cc6)c1ccccc1)[c]37%14)[CH]%19=[CH]9%18)(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O])c1ccccc1)C#[O].c1ccc(cc1)C
• Title of publication: Merging of inner and outer ruthenium organometallic coordination motifs within an azuliporphyrin framework
• Authors of publication: Michal J. Bialek; Lechoslaw Latos-Grazynski
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9270
• a: 10.468 ± 0.003 Å
• b: 13.376 ± 0.004 Å
• c: 22.516 ± 0.007 Å
• α: 96.81 ± 0.05°
• β: 100.38 ± 0.05°
• γ: 112.03 ± 0.06°
• Cell volume: 2814 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No