Information card for entry 1543712

Structure parameters

• Formula: C89 H98 Cl2 N8 O8 P2 S2
• Calculated formula: C89 H98 Cl2 N8 O8 P2 S2
• 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: 48.8875 ± 0.0019 Å
• b: 6.1721 ± 0.0002 Å
• c: 13.7803 ± 0.0005 Å
• α: 90°
• β: 103.831 ± 0.003°
• γ: 90°
• Cell volume: 4037.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No