Information card for entry 4033683

Structure parameters

• Chemical name: 3,8-Diallyl-deuteroporphyrin IX dimethyl ester
• Formula: C38 H42 N4 O4
• Calculated formula: C38 H42 N4 O4
• SMILES: O=C(OC)CCc1c(c2nc1=Cc1[nH]c(C=c3nc(C=c4[nH]c(=C2)c(c4CC=C)C)c(c3CC=C)C)c(c1CCC(=O)OC)C)C
• 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: 8.7165 ± 0.0015 Å
• b: 14.056 ± 0.003 Å
• c: 14.557 ± 0.003 Å
• α: 72.555 ± 0.007°
• β: 74.384 ± 0.005°
• γ: 75.547 ± 0.004°
• Cell volume: 1610.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.2295
• Weighted residual factors for all reflections included in the refinement: 0.2582
• 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