Information card for entry 4111903

Structure parameters

• Formula: C84 H80 N6
• Calculated formula: C84 H80 N6
• SMILES: c12ccc(C(=c3ccc(n3)C(=c3nc(cc3)C(=c3ccc(=C(c4ccc(n4)=C(c4nc(cc4)=C2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[nH]3)c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[nH]1
• Title of publication: Comparative Photophysics of [26]- and [28]Hexaphyrins(1.1.1.1.1.1): Large Two-Photon Absorption Cross Section of Aromatic [26]Hexaphyrins(1.1.1.1.1.1)
• Authors of publication: Tae Kyu Ahn; Jung Ho Kwon; Deok Yun Kim; Dae Won Cho; Dae Hong Jeong; Seong Keun Kim; Masaaki Suzuki; Soji Shimizu; Atsuhiro Osuka; Dongho Kim
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 12856 - 12861
• a: 14.55 ± 0.02 Å
• b: 11.59 ± 0.02 Å
• c: 20.13 ± 0.02 Å
• α: 90°
• β: 90.92 ± 0.05°
• γ: 90°
• Cell volume: 3394 ± 8 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.301
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No