Information card for entry 7104923

Structure parameters

• Formula: C90.66667 H30.66667 Cl2 F30 N6
• Calculated formula: C90.6667 H30.6667 Cl2 F30 N6
• SMILES: c12c(c(c(C(=c3ccc(n3)C(=c3nc(cc3)C(=c3[nH]c(c(c3c3ccccc3)c3ccccc3)=C(c3nc(cc3)=C(c3nc(cc3)=C2c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)[nH]1)c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl
• Title of publication: Multiple conformational changes of beta-tetraphenyl meso-hexakis(pentafluorophenyl) substituted [26] and [28]hexaphyrins(1.1.1.1.1.1).
• Authors of publication: Koide, Taro; Youfu, Katsuyuki; Saito, Shohei; Osuka, Atsuhiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 40
• Pages of publication: 6047 - 6049
• a: 18.209 ± 0.003 Å
• b: 18.259 ± 0.003 Å
• c: 19.016 ± 0.003 Å
• α: 98.298 ± 0.011°
• β: 105.095 ± 0.01°
• γ: 94.01 ± 0.011°
• Cell volume: 6002 ± 1.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1963
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No