Information card for entry 7034162

Structure parameters

• Formula: C124 H154 Br16 Cu20 N22 P12
• Calculated formula: C124 H154 Br16 Cu20 N22 P12
• SMILES: C1(P234P56(C(=P=1[Cu]17([N]#CC)[Br][Cu]7([N]#CC)(P7=C(P89%10P%11%12(C=7c7c(cc(cc7C)C)C)[Cu]7%13([N]#CC)[Br]%14[Cu]%15%16%11%13([N]#CC)[Br]%11%13[Cu]%17%188%12%15([N]#CC)[Br]8[Cu]%129%17([N]#CC)[P]9(C(=P(=C([P]%159[Cu]%14%16%11([N]#CC)[Cu]%13%188%15[N]#CC)c8c(cc(cc8C)C)C)[Cu]89[Br][Cu]9([Br]8)Br)c8c(cc(cc8C)C)C)[Cu]%10%12([N]#CC)[Br]7)c7c(cc(cc7C)C)C)[Br]1)c1c(cc(cc1C)C)C)[Cu]17894([N]#CC)[Br]4[Cu]%1058([N]#CC)[P]58C(=P(=C([P]%115[Cu]5%12%13([N]#CC)[Br]1([Cu]137%12([N]#CC)[Br]5[Cu]21([Br][Cu]6%108[N]#CC)[N]#CC)[Cu]94%11%13[N]#CC)c1c(cc(cc1C)C)C)[Cu]12[Br][Cu]2([Br]1)Br)c1c(cc(cc1C)C)C)c1c(C)cc(cc1C)C.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• 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: 14.7655 ± 0.0004 Å
• b: 16.7179 ± 0.0005 Å
• c: 17.9266 ± 0.0005 Å
• α: 90.321 ± 0.002°
• β: 96.606 ± 0.002°
• γ: 108.593 ± 0.002°
• Cell volume: 4162.1 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0649
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No