Information card for entry 1507271

Structure parameters

• Formula: C29 H5 F15 N2 O2
• Calculated formula: C29 H5 F15 N2 O2
• SMILES: Fc1c(F)c(F)c(F)c(F)c1C(=O)c1ccc([nH]1)C(=c1ccc(n1)C(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Easy preparation of cobalt corrole and hexaphyrin and isolation of new oligopyrroles in the solvent-free condensation of pyrrole with pentafluorobenzaldehyde.
• Authors of publication: Simkhovich, Liliya; Goldberg, Israel; Gross, Zeev
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 1241 - 1244
• a: 15.448 ± 0.0003 Å
• b: 10.944 ± 0.0002 Å
• c: 15.168 ± 0.0003 Å
• α: 90°
• β: 97.462 ± 0.0009°
• γ: 90°
• Cell volume: 2542.63 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.1086
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No