Information card for entry 4024490

Structure parameters

• Chemical name: octaisobutyloctamethyltetraphenyl[32]octaphyrin(1.0.1.0.1.0.1.0)
• Formula: C100 H120 N8
• Calculated formula: C100 H120 N8
• SMILES: c12c(c(c(c3c(c(c(=C(c4c(c(c(c5c(c(c(=C(c6c(c(c(c7c(c(c(=C(c8c(c(c(c9c(c(c(=C1c1ccccc1)n9)C)CC(C)C)[nH]8)CC(C)C)C)c1ccccc1)n7)C)CC(C)C)[nH]6)CC(C)C)C)c1ccccc1)n5)C)CC(C)C)[nH]4)CC(C)C)C)c1ccccc1)n3)C)CC(C)C)[nH]2)CC(C)C)C
• Title of publication: Dynamic Figure Eight Loop Structure ofmeso-Tetraaryl[32]octaphyrins(1.0.1.0.1.0.1.0)
• Authors of publication: Megumi Mori; Toshifumi Okawa; Noriko Iizuna; Kana Nakayama; Juha M. Lintuluoto; Jun-ichiro Setsune
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3579 - 3582
• a: 25.9786 ± 0.0018 Å
• b: 16.6372 ± 0.0012 Å
• c: 20.7138 ± 0.0014 Å
• α: 90°
• β: 105.282 ± 0.001°
• γ: 90°
• Cell volume: 8636.2 ± 1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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 all reflections: 0.123
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No