Information card for entry 1506251

Structure parameters

• Formula: C39 H46 Cl4 N4 Pd
• Calculated formula: C39 H46 Cl4 N4 Pd
• SMILES: [Pd]12(Cl)[n]3c4=CC=Cc5[nH]c(c(c5CC)CC)C=CC=c5[n]2c(C=c2n1c(=Cc3c(c4C)CC)c(c2CC)CC)c(c5C)CC.ClC(Cl)Cl
• Title of publication: [22]Porphyrin-(3.1.1.3), a new vinylogous expanded porphyrin system.
• Authors of publication: Xu, Linlin; Ferrence, Gregory M.; Lash, Timothy D.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 22
• Pages of publication: 5113 - 5116
• a: 10.2921 ± 0.0017 Å
• b: 11.3599 ± 0.0019 Å
• c: 17.186 ± 0.003 Å
• α: 74.811 ± 0.002°
• β: 77.22 ± 0.002°
• γ: 76.606 ± 0.002°
• Cell volume: 1858.6 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0725
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No