Information card for entry 4029321

Structure parameters

• Formula: C33 H34 N4
• Calculated formula: C33 H34 N4
• SMILES: n1c2C=c3[nH]c(=Cc4nc(=Cc5cn(c6ccccc56)C=c1c(c2C)CC)c(C)c4CC)c(CC)c3C
• Title of publication: Synthesis, Structural Characterization, Aromatic Characteristics, and Metalation of Neo-Confused Porphyrins, a Newly Discovered Class of Porphyrin Isomers.
• Authors of publication: Li, Ruoshi; Lammer, Aaron D.; Ferrence, Gregory M.; Lash, Timothy D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 4078 - 4093
• a: 10.6439 ± 0.0003 Å
• b: 11.4507 ± 0.0003 Å
• c: 12.7871 ± 0.0004 Å
• α: 88.093 ± 0.002°
• β: 67.922 ± 0.001°
• γ: 64.645 ± 0.002°
• Cell volume: 1289.84 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No