Information card for entry 7023444

Structure parameters

• Formula: C96 H60 B2 Cl16 Cu2 F8 Fe2 N8 P4
• Calculated formula: C96 H60 B2 Cl16 Cu2 F8 Fe2 N8 P4
• SMILES: [B](F)(F)(F)[F-].[N]1[Cu]2([P]([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[c]4([cH]3[cH]8[cH]9[cH]%104)[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[N]#Cc2c(C#N)cc(c(C#[N][Cu]3([N]#Cc4c(C#N)cc(c(C#1)c4)C#N)[P]([c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[c]4([cH]1[cH]8[cH]9[cH]%104)[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c2)C#N.ClCCl.ClCCl.ClCCl.ClCCl.[B](F)(F)(F)[F-].ClCCl.ClCCl.ClCCl.ClCCl
• Title of publication: Variable coordination of redox-active TCNB in discrete and polymeric ferrocenylcopper(i) complexes: structures and spectroelectrochemical behaviour.
• Authors of publication: Jana, Rajkumar; Mobin, Shaik M.; Schwederski, Brigitte; Fiedler, Jan; Kaim, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 45
• Pages of publication: 16142 - 16150
• a: 13.7221 ± 0.0011 Å
• b: 12.1397 ± 0.0007 Å
• c: 31.1265 ± 0.0017 Å
• α: 90°
• β: 90.415 ± 0.006°
• γ: 90°
• Cell volume: 5185 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2007
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.2065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No