Information card for entry 4335829

Structure parameters

• Formula: C28 H44 P2 Pb S2
• Calculated formula: C28 H44 P2 Pb S2
• SMILES: [Pb]12(Sc3ccccc3[P]1(C(C)(C)C)C(C)(C)C)Sc1ccccc1[P]2(C(C)(C)C)C(C)(C)C
• Title of publication: Metal Complexes (M = Zn, Sn, and Pb) of 2-Phosphinobenzenethiolates: Insights into Ligand Folding and Hemilability
• Authors of publication: Brian M. Barry; Benjamin W. Stein; Christopher A. Larsen; Melissa N. Wirtz; William E. Geiger; Rory Waterman; Richard A. Kemp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9875 - 9884
• a: 12.6418 ± 0.0002 Å
• b: 15.5866 ± 0.0003 Å
• c: 16.0995 ± 0.0003 Å
• α: 90°
• β: 106.751 ± 0.001°
• γ: 90°
• Cell volume: 3037.68 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0263
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No