Information card for entry 4121737

Structure parameters

• Chemical name: Bis(μ2-η5-13,17-Diethyl-12,18-dimethyldibenzo[b,g]-21,22-dicarbaporphyrinato)-dipalladium(ii)-palladium(iv)
• Formula: C73 H56 Cl3 D N4 Pd3
• Calculated formula: C73 H57 Cl3 N4 Pd3
• SMILES: [Pd]123[C]45[Pd]6789%10%11([C]%121=[C]19c9c(C%12=Cc%12n3c(C=c3[n]2c(C=C4c2c([C]5%11=[C]%101)cccc2)c(C)c3CC)c(CC)c%12C)cccc9)([C]12[Pd]345)[C]=29c2ccccc2C1=Cc1[n]4c(=Cc2n3c(c(c2CC)C)C=C2[C]75=[C]6(c3c2cccc3)C89)c(c1C)CC.C(Cl)(Cl)Cl
• Title of publication: Synthesis of an adj-Dicarbaporphyrin and the Formation of an Unprecedented Tripalladium Sandwich Complex.
• Authors of publication: Abusalim, Deyaa I.; Ferrence, Gregory M.; Lash, Timothy D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 18
• Pages of publication: 6763 - 6772
• a: 13.5576 ± 0.0006 Å
• b: 13.8032 ± 0.0006 Å
• c: 16.9833 ± 0.0007 Å
• α: 101.888 ± 0.003°
• β: 112.316 ± 0.003°
• γ: 98.62 ± 0.003°
• Cell volume: 2784.3 ± 0.2 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No