Information card for entry 4030121

Structure parameters

• Chemical name: [4-Methoxy-6,11,16,21-tetraphenyl-24-thiaoxybenziporphyrinato]palladium(II)
• Formula: C48 H31 Cl3 N2 O2 Pd S
• Calculated formula: C48 H31 Cl3 N2 O2 Pd S
• SMILES: [Pd]123C4C5=C(c6[n]3c(=C(C3[S]2C(C(=c2[n]1c(C(=C4C(=CC5=O)OC)c1ccccc1)cc2)c1ccccc1)=CC=3)c1ccccc1)cc6)c1ccccc1.C(Cl)(Cl)Cl
• Title of publication: Synthesis and metalation of dimethoxybenziporphyrins, thiabenziporphyrins, and dibenziporphyrins.
• Authors of publication: Fosu, Stacy C.; Ferrence, Gregory M.; Lash, Timothy D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 11061 - 11074
• a: 12.952 ± 0.005 Å
• b: 23.282 ± 0.009 Å
• c: 13.42 ± 0.005 Å
• α: 90°
• β: 108.926 ± 0.008°
• γ: 90°
• Cell volume: 3828 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1765
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No