Information card for entry 7102434

Structure parameters

• Formula: C41 H34 B2 Cu2 F8 N10 O
• Calculated formula: C41 H34 B2 Cu2 F8 N10 O
• SMILES: [Cu]123[n]4ccccc4c4[n]1c(ccc4)c1c4[n]([Cu]5([n]6c4ccc(c6)C)[n]4ccccc4c4[n]5c(ccc4)c4c([n]2ccn4)c2[n]3cc(cc2)C)ccn1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].OC
• Title of publication: In flagrante metallo-cyclophane self-assembly?
• Authors of publication: Cragg, Peter J; Heirtzler, Fenton R; Howard, Mark J; Prokes, Ivan; Weyhermüller, Thomas
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 3
• Pages of publication: 280 - 281
• a: 20.5945 ± 0.0008 Å
• b: 8.6556 ± 0.0003 Å
• c: 22.805 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4065.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No