Information card for entry 4305827

Structure parameters

• Formula: C74 H44 B N11 O2 Ru
• Calculated formula: C74 H44 B N11 O2 Ru
• SMILES: [Ru]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)([n]1cc(O[B]23n4c5N=c6n3c(=Nc3[n]2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)ccc1)C#[O]
• Title of publication: Construction of Subphthalocyanine-Porphyrin and Subphthalocyanine-Phthalocyanine Heterodyads through Axial Coordination
• Authors of publication: Hu Xu; Dennis K. P. Ng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7921 - 7927
• a: 14.17 ± 0.002 Å
• b: 14.745 ± 0.002 Å
• c: 19.094 ± 0.003 Å
• α: 68.285 ± 0.003°
• β: 82.104 ± 0.003°
• γ: 62.848 ± 0.003°
• Cell volume: 3295.5 ± 0.8 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: 0.0553
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No