Information card for entry 7034160

Structure parameters

• Formula: C124 H154 Cl16 Cu20 N22 P12
• Calculated formula: C124 H154 Cl16 Cu20 N22 P12
• SMILES: C1(c2c(cc(cc2C)C)C)=P(=C(P234P561[Cu]17([N]#CC)[P]89[P]%10(C(=P(=C8c8c(cc(cc8C)C)C)[Cu]8%11[Cl][Cu]%11([Cl]8)Cl)c8c(cc(cc8C)C)C)[Cu]8%11%12([Cl]%13%14[Cu]%15%1626([N]#CC)([Cl]([Cu]579%15[N]#CC)[Cu]%10%12%14%16[N]#CC)[Cu]23%11%13([N]#CC)[Cl]8[Cu]42([Cl]1)[N]#CC)[N]#CC)c1c(C)cc(cc1C)C)[Cu]12([N]#CC)[Cl][Cu]2([N]#CC)(P2=C(P345P67(C=2c2c(cc(cc2C)C)C)[Cu]28([N]#CC)[P]9%10[P]%11(C(=P(=C9c9c(cc(cc9C)C)C)[Cu]9%12[Cl][Cu]%12([Cl]9)Cl)c9c(cc(cc9C)C)C)[Cu]9%12%13([N]#CC)[Cl]%14%15[Cu]%16%1737([N]#CC)([Cl]([Cu]68%10%16[N]#CC)[Cu]%11%13%15%17[N]#CC)[Cu]34%12%14([N]#CC)[Cl]9[Cu]53([N]#CC)[Cl]2)c2c(cc(cc2C)C)C)[Cl]1.N#CC.C(#N)C.C(#N)C.N#CC.C(#N)C.C(#N)C
• Title of publication: Unexpected fragmentations of triphosphaferrocene - formation of supramolecular assemblies containing the (1,2,4-P3C2Mes2)(-) ligand.
• Authors of publication: Heindl, Claudia; Kuntz, Andrea; Peresypkina, Eugenia V.; Virovets, Alexander V.; Zabel, Manfred; Lüdeker, David; Brunklaus, Gunther; Scheer, Manfred
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 14
• Pages of publication: 6502 - 6509
• a: 14.723 ± 0.0011 Å
• b: 16.4433 ± 0.0008 Å
• c: 17.7704 ± 0.0009 Å
• α: 89.99 ± 0.004°
• β: 83.485 ± 0.005°
• γ: 71.708 ± 0.005°
• Cell volume: 4055.5 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No