Information card for entry 4336991

Structure parameters

• Formula: C96 H122 Cl2 N6 O15 Pb
• Calculated formula: C96 H120 Cl N6 O11 Pb
• SMILES: [Pb]12[N]34CC[N]51CC[N]2(CC3)Cc1cccc(COc2c3Cc6cc(cc(Cc7c(OCc8nc(C4)ccc8)c(cc(c7)C(C)(C)C)Cc4cc(cc(c4OC)Cc4cc(cc(c4OCc4cccc(n4)C5)Cc4cc(cc(c4OC)Cc2cc(c3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)c6OC)C(C)(C)C)n1.O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Coordination of Lead(II) in the Supramolecular Environment Provided by a "Two-Story" Calix[6]arene-based N6 Ligand
• Authors of publication: Diana Over; Xianshun Zeng; Claudia Bornholdt; Jérôme Marrot; Olivia Reinaud
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 14089 - 14095
• a: 26.118 ± 0.003 Å
• b: 16.0159 ± 0.0018 Å
• c: 25.074 ± 0.002 Å
• α: 90°
• β: 92.313 ± 0.005°
• γ: 90°
• Cell volume: 10480 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2394
• Residual factor for significantly intense reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.259
• Weighted residual factors for all reflections included in the refinement: 0.2858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No