Information card for entry 7115456

Structure parameters

• Formula: C60 H44 N6 O Ru
• Calculated formula: C60 H44 N6 O Ru
• SMILES: [Ru]123([n]4c5C(=c6n1c(=C(c1[n]2c(=C(c2c3c(C(=c4cc5)c3ccccc3)c3cccccc23)c2ccccc2)cc1)c1ccccc1)cc6)c1ccccc1)(C#[O])[n]1ccc(cc1)N(C)C.C(#N)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: 12.84 ± 0.003 Å
• b: 13.714 ± 0.004 Å
• c: 16.694 ± 0.005 Å
• α: 110.48 ± 0.04°
• β: 92.56 ± 0.04°
• γ: 113.89 ± 0.05°
• Cell volume: 2457.6 ± 1.9 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: 0.0896
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No