Information card for entry 7117454

Structure parameters

• Formula: C108 H102 B0 Cl0 Cu4 F0 N12 P4
• Calculated formula: C108 H102 Cu4 N12 P4
• SMILES: [n]12c(C3=C4CCCCC4=C([P]3(c3ccccc3)[Cu]34([Cu]52([N]#CC)[n]2c(C6=C7CCCCC7=C(c7[n]3cccc7)P456c3ccccc3)cccc2)[N]#CCCCCCCC#[N][Cu]234[n]5c(C6=C7C(=C8P26(c2ccccc2)[Cu]4([n]2c8cccc2)([n]2c(C4=C6CCCCC6=C([P]34c3ccccc3)c3ncccc3)cccc2)[N]#CC)CCCC7)cccc5)c2ncccc2)cccc1
• 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: 25.7551 ± 0.0014 Å
• b: 20.5086 ± 0.0008 Å
• c: 24.6987 ± 0.0014 Å
• α: 90°
• β: 95.409 ± 0.002°
• γ: 90°
• Cell volume: 12987.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No