Information card for entry 4103058

Structure parameters

• Formula: C44 H32 N2
• Calculated formula: C44 H32 N2
• SMILES: c12c(c(c(=CC=CC=CC=c3c(c(c(C=CC=CC=C1)n3)c1ccccc1)c1ccccc1)n2)c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Characterization of Tetraphenyl-21,23-dideazaporphyrin: The Best Evidence Yet That Porphyrins Really Are the [18]Annulenes of Nature
• Authors of publication: Timothy D. Lash; Sarah A. Jones; Gregory M. Ferrence
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12786 - 12787
• a: 8.7176 ± 0.0018 Å
• b: 10.561 ± 0.002 Å
• c: 17.692 ± 0.004 Å
• α: 90°
• β: 104.079 ± 0.003°
• γ: 90°
• Cell volume: 1579.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1041
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No