Information card for entry 4305823

Structure parameters

• Formula: C29 H16 B N7 O
• Calculated formula: C29 H16 B N7 O
• SMILES: [B]12(Oc3cnccc3)n3c4N=c5n2c(=Nc2[n]1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51
• 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: 10.173 ± 0.011 Å
• b: 10.843 ± 0.011 Å
• c: 11.845 ± 0.012 Å
• α: 85.8 ± 0.02°
• β: 78.21 ± 0.02°
• γ: 65.31 ± 0.02°
• Cell volume: 1162 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1188
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.22
• Weighted residual factors for all reflections included in the refinement: 0.2871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No