Information card for entry 4029320

Structure parameters

• Formula: C30 H30 N4 Ni O2
• Calculated formula: C30 H30 N4 Ni O2
• SMILES: [Ni]123[n]4c5C=c6n3c(=Cc3[n]2c(=Cc2c1n(c(c2)C(=O)OC)C=c4c(c5C)C)c(C)c3CC)c(CC)c6C
• 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: 8.1062 ± 0.0002 Å
• b: 10.8971 ± 0.0003 Å
• c: 28.0896 ± 0.0008 Å
• α: 83.679 ± 0.002°
• β: 85.737 ± 0.002°
• γ: 82.79 ± 0.002°
• Cell volume: 2442.07 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No