Information card for entry 4033684

Structure parameters

• Chemical name: 3,8-Diphenyl-deuteroporphyrin IX dimethyl ester
• Formula: C44 H41.99 N4 O4 Pd0.01
• Calculated formula: C44 H41.99 N4 O4 Pd0.01
• SMILES: O=C(OC)CCc1c2[nH]c(c1C)C=c1nc(c(c1C)c1ccccc1)C=c1[nH]c(=Cc3nc(=C2)c(c3C)CCC(=O)OC)c(c1C)c1ccccc1
• Title of publication: Functionalization of Deutero- and Protoporphyrin IX Dimethyl Esters via Palladium-Catalyzed Coupling Reactions.
• Authors of publication: O'Brien, Jessica M; Sitte, Elisabeth; Flanagan, Keith J.; Kühner, Hannes; Hallen, Lukas J.; Gibbons, Dáire; Senge, Mathias O.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 10
• Pages of publication: 6158 - 6173
• a: 25.8161 ± 0.001 Å
• b: 8.5863 ± 0.0003 Å
• c: 32.5051 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7205.2 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No