Information card for entry 4121741

Structure parameters

• Formula: C171 H142 Cd2 N16 O22 Pb2 S5
• Calculated formula: C171 H142 Cd2 N16 O22 Pb2 S5
• SMILES: [Cd]13([n]5c6C7=c8n9[Pb]2(OC(=O)C4Cc%10cccc(C(=O)Nc%11c(C(=c5cc6)c5n1c(cc5)C(=c1[n]2c(cc1)C(=c9cc8)c1ccccc1NC(=O)c1cccc(c1)C4)c1ccccc1NC(=O)c1cccc(c1)CC(Cc1cccc(C(=O)Nc2c7cccc2)c1)C(=O)O3)cccc%11)c%10)[O]=S(C)C)[O]=S(C)C.O=S(C)C.[Cd]13[n]5c6C7=c8n9[Pb]2(OC(=O)C4Cc%10cccc(C(=O)Nc%11c(C(=c5cc6)c5n1c(cc5)C(=c1[n]2c(cc1)C(=c9cc8)c1ccccc1NC(=O)c1cccc(c1)C4)c1ccccc1NC(=O)c1cccc(c1)CC(Cc1cccc(C(=O)Nc2c7cccc2)c1)C(=O)O3)cccc%11)c%10)([O]=S(C)C)[O]=S(C)C.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: 12.73 ± 0.0012 Å
• b: 49.192 ± 0.004 Å
• c: 13.2149 ± 0.0012 Å
• α: 90°
• β: 92.641 ± 0.002°
• γ: 90°
• Cell volume: 8266.6 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No