Information card for entry 7711010

Structure parameters

• Chemical name: Cu4L4
• Formula: C100 H123 Cu4 N14 O21
• Calculated formula: C100 H123.4 Cu4 N14 O21
• Title of publication: Oligopyrrolic Cu(II)-based tetragonal cage: synthesis, structure, spectral and magnetic properties
• Authors of publication: Zhu, Zhenhua; Zhao, Chen; Liu, Shuting; Li, Xiao-Lei; Mansikkamäki, Akseli; Tang, Jinkui
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.4654 ± 0.0005 Å
• b: 14.3776 ± 0.0006 Å
• c: 16.9641 ± 0.0006 Å
• α: 74.143 ± 0.002°
• β: 72.291 ± 0.002°
• γ: 89.349 ± 0.002°
• Cell volume: 2777.51 ± 0.19 ų
• Cell temperature: 200.15 K
• Ambient diffraction temperature: 200.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No