Information card for entry 7117451

Structure parameters

• Formula: C172 H140 B0 Cl0 Cu4 F0 N12 P4
• Calculated formula: C172 H140 Cu4 N12 P4
• SMILES: C12=C3CCCCC3=C3c4[n](cccc4)[Cu]456P13(c1ccccc1)[Cu]5([n]1c2cccc1)([n]1c(C2=C3CCCCC3=C([P]42c2ccccc2)c2ncccc2)cccc1)[N]#Cc1ccc(cc1)/C=C/c1ccc(cc1)C#CCCCCC#Cc1ccc(/C=C/c2ccc(C#[N][Cu]345[n]7c(C8=C9C(=C%10P38(c3ccccc3)[Cu]5([n]3c%10cccc3)([n]3c(C5=C8CCCCC8=C([P]45c4ccccc4)c4ncccc4)cccc3)[N]#Cc3ccc(cc3)/C=C/c3ccc(cc3)C#CCCCCC#Cc3ccc(/C=C/c4ccc(C#[N]6)cc4)cc3)CCCC9)cccc7)cc2)cc1
• 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: 15.705 ± 0.002 Å
• b: 17.816 ± 0.002 Å
• c: 21.535 ± 0.002 Å
• α: 107.871 ± 0.004°
• β: 104.457 ± 0.004°
• γ: 97.386 ± 0.004°
• Cell volume: 5413.8 ± 1.1 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: 0.1413
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.217
• Weighted residual factors for all reflections included in the refinement: 0.2346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No