Information card for entry 4335832

Structure parameters

• Formula: C50 H52 B P S Sn
• Calculated formula: C50 H52 B P S Sn
• SMILES: [Sn]1(Sc2ccccc2[P]1(C(C)(C)C)C(C)(C)C)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.411 ± 0.0016 Å
• b: 17.15 ± 0.002 Å
• c: 22.365 ± 0.002 Å
• α: 78.62 ± 0.007°
• β: 89.925 ± 0.007°
• γ: 82.993 ± 0.008°
• Cell volume: 4257.5 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No