Information card for entry 1514609

Structure parameters

• Formula: C75 H32 Cl4 F30 N6 S4
• Calculated formula: C75 H32 Cl4 F30 N6 S4
• SMILES: ClC(Cl)(Cl)Cl.CCSc1c(SCC)c2=C(c3ccc([nH]3)C(=c3ccc(=C(c4c(SCC)c(c(n4)=C(c4[nH]c(C(=c5[nH]c(=C(c1n2)c1c(F)c(F)c(c(c1F)F)F)cc5)c1c(F)c(F)c(c(c1F)F)F)cc4)c1c(F)c(F)c(c(c1F)F)F)SCC)c1c(F)c(F)c(c(c1F)F)F)[nH]3)c1c(F)c(F)c(c(c1F)F)F)c1c(F)c(F)c(c(c1F)F)F
• Title of publication: 2,3,17,18-Tetraethylsulfanyl [30]hexaphyrin(1.1.1.1.1.1) as the first aromatic isophlorin-type free-base
• Authors of publication: Higashino, Tomohiro; Osuka, Atsuhiro
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 1087
• a: 12.2654 ± 0.0002 Å
• b: 15.3627 ± 0.0003 Å
• c: 24.8758 ± 0.0004 Å
• α: 101.432 ± 0.0008°
• β: 93.5605 ± 0.0008°
• γ: 112.749 ± 0.0008°
• Cell volume: 4186.74 ± 0.13 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1488
• Residual factor for significantly intense reflections: 0.1176
• Weighted residual factors for significantly intense reflections: 0.321
• Weighted residual factors for all reflections included in the refinement: 0.3743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.268
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No