Information card for entry 7716813

Structure parameters

• Formula: C64 H67 Cu2 N5 O13
• Calculated formula: C52 H40 Cu2 N2 O10
• Title of publication: Structural diversity and solvent-induced transformations of a copper-based metal-organic framework with highly aromatic ligands.
• Authors of publication: Edwards, Abigail; Elkins, Landon J.; Slebodnick, Carla; Wang, Jinglei; Zhang, Qiang; Makal, Tegan A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 34
• Pages of publication: 14496 - 14504
• a: 10.7147 ± 0.0002 Å
• b: 37.1847 ± 0.0006 Å
• c: 14.7691 ± 0.0002 Å
• α: 90°
• β: 92.982 ± 0.002°
• γ: 90°
• Cell volume: 5876.38 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0698
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No