Information card for entry 4029318

Structure parameters

• Formula: C33 H32 N4 Pd
• Calculated formula: C33 H32 N4 Pd
• SMILES: [Pd]123c4n5C=c6[n]3c(C=c3n2c(=Cc2[n]1c(=Cc4c1c5cccc1)c(C)c2CC)c(CC)c3C)c(C)c6CC
• 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: 6.494 ± 0.0003 Å
• b: 10.683 ± 0.0005 Å
• c: 19.0024 ± 0.001 Å
• α: 91.402 ± 0.004°
• β: 91.845 ± 0.004°
• γ: 102.929 ± 0.004°
• Cell volume: 1283.53 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No