Information card for entry 1514608

Structure parameters

• Formula: C108 H71 F30 N6 O8 S4
• Calculated formula: C108 H71 F30 N6 O8 S4
• 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: 12.2352 ± 0.0005 Å
• b: 16.6412 ± 0.0007 Å
• c: 25.9304 ± 0.0012 Å
• α: 76.808 ± 0.003°
• β: 80.972 ± 0.003°
• γ: 74.261 ± 0.002°
• Cell volume: 4922.1 ± 0.4 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: 0.3347
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.1921
• Weighted residual factors for all reflections included in the refinement: 0.2861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No