Information card for entry 4104466

Structure parameters

• Formula: C72 H29 F29 N6 O
• Calculated formula: C72 H29 F29 N6 O
• SMILES: c12c3cc(C(=c4ccc(=C(c5ccc(C(=c6ccc(C(=c7ccc(=C(c8ccc(c1c1c(c(c(c(c1o3)F)F)F)F)[nH]8)c1c(c(c(c(c1F)F)F)F)F)[nH]7)c1c(c(c(c(c1F)F)F)F)F)n6)c1c(c(c(c(c1F)F)F)F)F)[nH]5)c1c(c(c(c(c1F)F)F)F)F)[nH]4)c1c(c(c(c(c1F)F)F)F)F)n2.CCCCCC
• Title of publication: Facile Formation of a Benzopyrane-Fused [28]Hexaphyrin That Exhibits Distinct Möbius Aromaticity
• Authors of publication: Sumito Tokuji; Jae-Yoon Shin; Kil Suk Kim; Jong Min Lim; Katsuyuki Youfu; Shohei Saito; Dongho Kim; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7240 - 7241
• a: 14.19 ± 0.03 Å
• b: 14.83 ± 0.03 Å
• c: 17.49 ± 0.04 Å
• α: 71.79 ± 0.07°
• β: 88.1 ± 0.09°
• γ: 67.33 ± 0.09°
• Cell volume: 3210 ± 12 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: 0.1401
• Residual factor for significantly intense reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.2693
• Weighted residual factors for all reflections included in the refinement: 0.3035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No