Information card for entry 7225984

Structure parameters

• Common name: Subphthalocynaine-Azobenzene-Subphthalocynaine
• Chemical name: spc-azo-spc
• Formula: C60 H32 B2 N14 O2
• Calculated formula: C60 H32 B2 N14 O2
• SMILES: [B]12([n]3c4=Nc5c6c(c(n15)N=c1n2c(=Nc3c2c4cccc2)c2ccccc12)cccc6)Oc1ccc(/N=N/c2ccc(O[B]34[n]5c6c7ccccc7c5=Nc5n3c(N=c3n4c(=N6)c4c3cccc4)c3c5cccc3)cc2)cc1
• Title of publication: Photoisomerization and Optical Properties of Subphthalocyanine-azobenzene-subphthalocyanine Triad
• Authors of publication: Shi, Maohu; Zhao, Yue; Xu, Hai-Jun; Mack, John; Yin, Luan; Wang, Xiaoyong; Shen, Zhen
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.671 ± 0.003 Å
• b: 11.787 ± 0.003 Å
• c: 12.167 ± 0.003 Å
• α: 90.26 ± 0.004°
• β: 94.29 ± 0.005°
• γ: 105.427 ± 0.004°
• Cell volume: 1470.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2085
• Residual factor for significantly intense reflections: 0.1265
• Weighted residual factors for significantly intense reflections: 0.2664
• Weighted residual factors for all reflections included in the refinement: 0.2973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No