Information card for entry 4129718

Structure parameters

• Formula: C26 H24 F12 N4 O6
• Calculated formula: C26 H24 F12 N4 O6
• SMILES: C1(/N=C(c2cc(c(cc12)OCC(F)(F)F)OCC(F)(F)F)N)=C1/c2cc(c(cc2C(=N1)N)OCC(F)(F)F)OCC(F)(F)F.OC.OC
• Title of publication: A Bottom-up Synthesis of Antiaromatic Expanded Phthalocyanines: Pentabenzotriazasmaragdyrins, i.e. Norcorroles of Superphthalocyanines.
• Authors of publication: Furuyama, Taniyuki; Sato, Takehito; Kobayashi, Nagao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 43
• Pages of publication: 13788 - 13791
• a: 7.2292 ± 0.0006 Å
• b: 8.3533 ± 0.0007 Å
• c: 11.9019 ± 0.001 Å
• α: 91.933 ± 0.001°
• β: 102.853 ± 0.001°
• γ: 91.483 ± 0.001°
• Cell volume: 699.91 ± 0.1 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: 0.0309
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No