Information card for entry 7117453

Structure parameters

• Formula: C146 H128 B4 Cl12 Cu4 F16 N12 P4
• Calculated formula: C146 H128 B4 Cl12 Cu4 F16 N12 P4
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C12=C3CCCCC3=C3P41([Cu]15([n]6c2cccc6)[n]2c(C6=C7CCCCC7=C([P]6([Cu]41([N]#Cc1ccc(C#CCCCCC#Cc4ccc(C#[N][Cu]678[n]9c(C%10=C%11CCCCC%11=C%11c%12[n](cccc%12)[Cu]8(P7%10%11c7ccccc7)([P]7(C(=C8CCCCC8=C7c7ncccc7)c7[n]6cccc7)c6ccccc6)[N]#Cc6ccc(C#CCCCCC#Cc7ccc(C#[N]5)cc7)cc6)cccc9)cc4)cc1)[n]1c3cccc1)c1ccccc1)c1ncccc1)cccc2)c1ccccc1.ClCCl.ClCCl.ClCCl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].ClCCl.ClCCl.ClCCl
• Title of publication: Supramolecular metallacycles with a 'pseudo double-paracyclophane' structure based on flexible π-conjugated linkers.
• Authors of publication: Shen, W.; El Sayed Moussa, M.; Yao, Y.; Lescop, C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 58
• Pages of publication: 11560 - 11563
• a: 13.887 ± 0.002 Å
• b: 15.375 ± 0.002 Å
• c: 18.799 ± 0.002 Å
• α: 101.562 ± 0.004°
• β: 105.589 ± 0.004°
• γ: 101.967 ± 0.004°
• Cell volume: 3639.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1133
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No