Information card for entry 7131776

Structure parameters

• Formula: C20.5 H24.5 Cl Cu0.5 N O Se0.5
• Calculated formula: C20.5 H24.5 Cl Cu0.5 N O Se0.5
• 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: 8.9044 ± 0.0008 Å
• b: 14.0343 ± 0.0014 Å
• c: 16.431 ± 0.002 Å
• α: 103.624 ± 0.009°
• β: 104.879 ± 0.008°
• γ: 90.268 ± 0.008°
• Cell volume: 1924 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No