Information card for entry 4121740

Structure parameters

• Formula: C89 H80 Cl4 Hg N8 O12 Pb S3
• Calculated formula: C89 H80 Cl4 Hg N8 O12 Pb S3
• SMILES: [Hg]12[n]3c4C5=c6n7c(=C8c9[n]%10c(=C(c%11n1c(cc%11)C(=c3cc4)c1ccccc1NC(=O)c1cccc(c1)CC(Cc1cccc(C(=O)Nc3c8cccc3)c1)C(=O)O[Pb]7%10[O]=S(C)C)c1ccccc1NC(=O)c1cccc(c1)CC(Cc1cccc(C(=O)Nc3c5cccc3)c1)C(=O)O2)cc9)cc6.S(=O)(C)C.S(=O)(C)C.C(Cl)Cl.C(Cl)Cl.OC
• Title of publication: Heterobimetallic porphyrin complexes displaying triple dynamics: coupled metal motions controlled by constitutional evolution.
• Authors of publication: Le Gac, Stéphane; Fusaro, Luca; Roisnel, Thierry; Boitrel, Bernard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 18
• Pages of publication: 6698 - 6715
• a: 12.5099 ± 0.0004 Å
• b: 13.121 ± 0.0005 Å
• c: 26.2852 ± 0.0008 Å
• α: 80.271 ± 0.001°
• β: 81.917 ± 0.001°
• γ: 88.161 ± 0.001°
• Cell volume: 4210.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No