Information card for entry 1543713

Structure parameters

• Formula: C36 H37 B F4 O3 P2 Pt S3
• Calculated formula: C36 H37 B F4 O3 P2 Pt S3
• SMILES: [Pt]12([S](c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)[S](CC[P]2(c1ccccc1)c1ccccc1)CCS(=O)(=O)[O-].[B](F)(F)(F)[F-]
• Title of publication: A concerted two-prong approach to the in situ allosteric regulation of bifunctional catalysis
• Authors of publication: McGuirk, C. Michael; Mendez-Arroyo, Jose; d'Aquino, Andrea I.; Stern, Charlotte L.; Liu, Yuan; Mirkin, Chad A.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 6674
• a: 18.1695 ± 0.0007 Å
• b: 9.2664 ± 0.0004 Å
• c: 22.3 ± 0.0009 Å
• α: 90°
• β: 101.881 ± 0.003°
• γ: 90°
• Cell volume: 3674.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No