Information card for entry 4108797

Structure parameters

• Formula: C58 H47 N3 O
• Calculated formula: C58 H46.99 N3 O
• SMILES: c12c3[C@H]4C=C[C@@H](c3c(C(=c3c5c(c(C(=C(c6c7c(c(=C1c1ccccc1)n6)[C@H]1C=C[C@@H]7CC1)c1ccccc1)c1ccccc1)n3)[C@@H]1C=C[C@H]5CC1)c1ccccc1)[nH]2)CC4.O
• Title of publication: A Facile One-Pot Synthesis of meso-Aryl-Substituted [14]Triphyrin(2.1.1)
• Authors of publication: Zhao-Li Xue; Zhen Shen; John Mack; Daiki Kuzuhara; Hiroko Yamada; Tetsuo Okujima; Noboru Ono; Xiao-Zeng You; Nagao Kobayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16478 - 16479
• a: 14.3541 ± 0.0016 Å
• b: 14.7454 ± 0.0014 Å
• c: 22.349 ± 0.003 Å
• α: 90°
• β: 108.054 ± 0.002°
• γ: 90°
• Cell volume: 4497.4 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No