Information card for entry 4025839

Structure parameters

• Formula: C78 H23 Cl2 F29 N6 Pd
• Calculated formula: C78 H23 Cl2 F29 N6 Pd
• Title of publication: Singly N-Fused Möbius Aromatic [28]Hexaphyrins(1.1.1.1.1.1)
• Authors of publication: Tomohiro Higashino; Mitsunori Inoue; Atsuhiro Osuka
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7958 - 7961
• a: 7.464 ± 0.0009 Å
• b: 22.733 ± 0.003 Å
• c: 38.698 ± 0.005 Å
• α: 90 ± 0.003°
• β: 92.73 ± 0.003°
• γ: 90 ± 0.003°
• Cell volume: 6558.8 ± 1.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.141
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No