Information card for entry 4128041

Structure parameters

• Formula: C46 H71 B3 Cl Cu3 F12 N9 O6
• Calculated formula: C46 H71 B3 Cl Cu3 F12 N9 O6
• Title of publication: Triphenylene-Bridged Trinuclear Complexes of Cu: Models for Spin Interactions in Two-Dimensional Electrically Conductive Metal-Organic Frameworks.
• Authors of publication: Yang, Luming; He, Xin; Dincă, Mircea
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 26
• Pages of publication: 10475 - 10480
• a: 16.8057 ± 0.0012 Å
• b: 17.2937 ± 0.0011 Å
• c: 24.2896 ± 0.0015 Å
• α: 83.698 ± 0.002°
• β: 80.855 ± 0.002°
• γ: 68.665 ± 0.002°
• Cell volume: 6481.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No