Information card for entry 7131777

Structure parameters

• Formula: C27 H40 F3 N5 O3 S
• Calculated formula: C27 H40 F3 N5 O3 S
• Title of publication: Group 13 ion coordination to pyridyl models NAD+ reduction potentials
• Authors of publication: Parsons, Leo W.; Fettinger, James C.; Berben, Louise
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 10.5277 ± 0.0003 Å
• b: 12.258 ± 0.0003 Å
• c: 14.2389 ± 0.0004 Å
• α: 110.485 ± 0.0008°
• β: 91.5578 ± 0.0008°
• γ: 104.604 ± 0.0009°
• Cell volume: 1652.15 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0427
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No