Information card for entry 7117452

Structure parameters

• Formula: C176 H148 B4 Cl0 Cu4 F16 N12 P4
• Calculated formula: C176 H148 B4 Cu4 F16 N12 P4
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C12=C3CCCCC3=C3c4[n]([Cu]567P13(c1ccccc1)[Cu]5([n]1c2cccc1)([P]1(C(=C2CCCCC2=C1c1ncccc1)c1[n]7cccc1)c1ccccc1)[N]#Cc1ccc(cc1)/C=C/c1ccc(cc1)C#CCCCCCCC#Cc1ccc(cc1)/C=C/c1ccc(cc1)C#[N][Cu]123[n]5c(C7=C8C(=C9P27(c2ccccc2)[Cu]3([n]2c9cccc2)([P]2(C(=C3CCCCC3=C2c2ncccc2)c2[n]1cccc2)c1ccccc1)[N]#Cc1ccc(cc1)/C=C/c1ccc(cc1)C#CCCCCCCC#Cc1ccc(cc1)/C=C/c1ccc(C#[N]6)cc1)CCCC8)cccc5)cccc4.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 15.582 ± 0.003 Å
• b: 17.047 ± 0.002 Å
• c: 22.619 ± 0.002 Å
• α: 102.262 ± 0.003°
• β: 104.435 ± 0.003°
• γ: 102.171 ± 0.003°
• Cell volume: 5460.5 ± 1.3 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: 0.1014
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No