Information card for entry 1503797

Structure parameters

• Formula: C48 H55 F6 N5 O4
• Calculated formula: C48 H55 F6 N5 O4
• SMILES: [nH]1c2c(CC)c(CC)c1C=CC=c1[nH+]c(c(c1C)CC)C=c1[nH]c(c(c1CC)C)=c1[nH]c(c(c1C)CC)=Cc1[nH+]c(c(c1CC)C)=CC=C2.[O-]C(=O)C(F)(F)F.O=C([O-])C(F)(F)F
• Title of publication: MacDonald-type reactions using bis-acrylaldehydes: synthesis of an expanded sapphyrin and vinylogous hexaphyrins.
• Authors of publication: Zhang, Zhenjun; Ferrence, Gregory M.; Lash, Timothy D.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1249 - 1252
• a: 10.599 ± 0.002 Å
• b: 12.26 ± 0.003 Å
• c: 18.013 ± 0.004 Å
• α: 79.539 ± 0.004°
• β: 86.515 ± 0.004°
• γ: 78.451 ± 0.004°
• Cell volume: 2254.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0959
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No