Information card for entry 7223994

Structure parameters

• Formula: C52 H44 Cu F6 N8 O12 P
• Calculated formula: C52 H44 Cu F6 N8 O12 P
• SMILES: [Cu]12([N](c3c([N]1=Cc1cc(N(=O)=O)c(OCC=C)cc1)cccc3)=Cc1cc(N(=O)=O)c(OCC=C)cc1)[N](c1c([N]2=Cc2cc(N(=O)=O)c(OCC=C)cc2)cccc1)=Cc1cc(N(=O)=O)c(OCC=C)cc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Metal-templated synthesis of intertwined, functionalized strands as precursors to molecularly woven materials
• Authors of publication: Wadhwa, Natasha R.; Hughes, Neil C.; Hachem, Jaafar A.; Mezei, Gellert
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 15.2157 ± 0.0002 Å
• b: 14.5593 ± 0.0002 Å
• c: 22.9542 ± 0.0003 Å
• α: 90°
• β: 102.021 ± 0.001°
• γ: 90°
• Cell volume: 4973.53 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0673
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1054
• 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: No
• Has Fobs: No