Information card for entry 4344103

Structure parameters

• Chemical name: (5,10,15,20-tetraphenyl-21-oxyazuliporphyrinato)-palladium(ii)
• Formula: C50 H31 N3 O Pd
• Calculated formula: C50 H31 N3 O Pd
• SMILES: C12=C3C=CC=CC=C3C3=C2O[Pd]25[n]4c(=C3c3ccccc3)ccc4C(c3ccccc3)=c3ccc(=C(c4ccc(=C1c1ccccc1)[n]54)c1ccccc1)n23
• Title of publication: Preparation, Structural Characterization, Assessment of Potential Antiaromaticity and Metalation of 21-Oxyazuliporphyrins.
• Authors of publication: Lash, Timothy D.; Colby, Denise A.; El-Beck, Jessica A; AbuSalim, Deyaa I.; Ferrence, Gregory M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 18
• Pages of publication: 9174 - 9187
• a: 9.3316 ± 0.0003 Å
• b: 13.7733 ± 0.0004 Å
• c: 14.5539 ± 0.0004 Å
• α: 67.543 ± 0.002°
• β: 87.729 ± 0.002°
• γ: 86.299 ± 0.002°
• Cell volume: 1724.88 ± 0.09 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: 0.0562
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No