Information card for entry 7107530

Structure parameters

• Formula: C70 H58 N6 O11 Pb2 S
• Calculated formula: C70 H58 N6 O11 Pb2 S
• SMILES: [Pb]123n4c5=C6c7[n]1c(=C(c1n2c(cc1)C(=c1[n]3c(cc1)C(=c4cc5)c1cc(cc(c1)OC)OC)c1ccccc1NC(=O)c1cccc(c1)CC(Cc1cccc(C(=O)Nc2c6cccc2)c1)C1=[O][Pb]2(O1)([O]=C(O2)C)[O]=S(C)C)c1cc(cc(c1)OC)OC)cc7
• Title of publication: Translocation-coupled transmetalation at the origin of a dinuclear lead porphyrin complex: implication of a hanging-atop coordination mode
• Authors of publication: Stephane Le Gac; Btissam Najjari; Luca Fusaro; Thierry Roisnel; Vincent Dorcet; Michel Luhmer; Eric Furet; Jean-Francois Halet; Bernard Boitrel
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3724
• a: 13.0119 ± 0.0008 Å
• b: 12.7579 ± 0.0007 Å
• c: 41.322 ± 0.002 Å
• α: 90°
• β: 90.465 ± 0.003°
• γ: 90°
• Cell volume: 6859.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1069
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No