Information card for entry 1569695

Structure parameters

• Formula: C46 H43.78 Cu F6 N4 O4 P
• Calculated formula: C46 H43.778 Cu F6 N4 O4 P
• Title of publication: Optical detection of alcohols with a Cu(I)HETPHEN complex by reversible aldehyde to hemiacetal conversion.
• Authors of publication: Wang, Lei; Xie, Zhu-Lin; Li, Xin; Lynch, Vincent M.; Mulfort, Karen L.
• Journal of publication: The Analyst
• Year of publication: 2023
• Journal volume: 148
• Journal issue: 18
• Pages of publication: 4274 - 4278
• a: 14.7098 ± 0.0002 Å
• b: 20.7473 ± 0.0003 Å
• c: 14.7414 ± 0.0003 Å
• α: 90°
• β: 104.923 ± 0.0017°
• γ: 90°
• Cell volume: 4347.17 ± 0.13 ų
• Cell temperature: 100 ± 0.18 K
• Ambient diffraction temperature: 100 ± 0.18 K
• Number of distinct elements: 7
• 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: 0.0668
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No