Information card for entry 7115460

Structure parameters

• Formula: C59 H31 N3 O9 Pd Ru4
• Calculated formula: C59 H31 N3 O9 Pd Ru4
• SMILES: [Pd]123[n]4c5C(=c6n2c(=C(c2[n]1c(=C([c]17[c]89[Ru]%10%11%12%13%141([Ru]1%15%16%17([Ru]%18%19%10([Ru]%111(C#[O])(C#[O])C#[O])([CH]%17([CH]%16=[CH]%15[c]8%13[c]%12(C(=c4cc5)c1ccccc1)[c]37%14)[CH]%19=[CH]9%18)(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O])c1ccccc1)cc2)c1ccccc1)cc6)c1ccccc1
• 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: 9.344 ± 0.002 Å
• b: 12.595 ± 0.003 Å
• c: 22.998 ± 0.004 Å
• α: 76.21 ± 0.02°
• β: 79.06 ± 0.03°
• γ: 73.79 ± 0.02°
• Cell volume: 2501.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0753
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No