Information card for entry 4116548

Structure parameters

• Formula: C144 H156 Cl12 N12 O2
• Calculated formula: C144 H156 Cl12 N12 O2
• SMILES: c12c(c(c(=C(c3c(cccc3Cl)Cl)c3[nH]c(c(c3CC)CC)c3nc(c(c3CC)CC)=C(c3[nH]c(c(c3CC)CC)c3nc(c(c3CC)CC)=C(c3c(cccc3Cl)Cl)c3c(c(c(c4c(c(c(=C(c5[nH]c(c(c5CC)CC)c5nc(c(c5CC)CC)=C(c5[nH]c(c(c5CC)CC)c5nc(c(c5CC)CC)=C(c5c(c(c2[nH]5)CC)CC)c2c(cccc2Cl)Cl)c2c(cccc2Cl)Cl)c2c(cccc2Cl)Cl)n4)CC)CC)[nH]3)CC)CC)c2c(cccc2Cl)Cl)n1)CC)CC.O=C(C)C.O=C(C)C
• Title of publication: [48]Dodecaphyrin-(1.0.1.0.1.0.1.0.1.0.1.0) and [64]Hexadecaphyrin-(1.0.1.0.1.0.1.0.1.0.1.0.1.0.1.0): The Largest Cyclopolypyrroles
• Authors of publication: Jun-ichiro Setsune; Yasuyuki Katakami; Noriko Iizuna
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 8957 - 8958
• a: 16.037 ± 0.005 Å
• b: 24.02 ± 0.006 Å
• c: 17.81 ± 0.003 Å
• α: 90°
• β: 94.74 ± 0.02°
• γ: 90°
• Cell volume: 6837 ± 3 ų
• Cell temperature: 299.2 K
• Ambient diffraction temperature: 299.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.064
• Goodness-of-fit parameter for significantly intense reflections: 2.193
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No