Information card for entry 4305824

Structure parameters

• Formula: C29 H16 B N7 O
• Calculated formula: C29 H16 B N7 O
• SMILES: O([B]12n3c4N=c5n2c(=Nc2[n]1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51)c1ccncc1
• 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: 12.44 ± 0.002 Å
• b: 8.5676 ± 0.0016 Å
• c: 21.371 ± 0.004 Å
• α: 90°
• β: 90.328 ± 0.005°
• γ: 90°
• Cell volume: 2277.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No