Information card for entry 7033850

Structure parameters

• Formula: C124 H138 B2 Cl8 Cu2 F8 N16 O4
• Calculated formula: C124 H138 B2 Cl8 Cu2 F8 N16 O4
• SMILES: [B](F)(F)(F)[F-].C1(=C([O-])C(=CC(C1=O)=[NH+]CCCC)NCCCC)C(=C(C#N)C#N)C#[N][Cu]1([n]2ccc(cc2)c2cc[n](cc2)[Cu]2([N]#CC(C3=C([O-])C(=CC(C3=O)=[NH+]CCCC)NCCCC)=C(C#N)C#N)[N](=C3C(=[N]2c2c(cccc2C(C)C)C(C)C)c2cccc4cccc3c24)c2c(cccc2C(C)C)C(C)C)[N](=C2C(=[N]1c1c(C(C)C)cccc1C(C)C)c1cccc3cccc2c13)c1c(cccc1C(C)C)C(C)C.C(Cl)Cl.C(Cl)Cl.[B](F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
• Title of publication: Reactivity of TCNE and TCNQ derivatives of quinonoid zwitterions with Cu(i).
• Authors of publication: Kauf, Thomas; Rosa, Vitor; Fliedel, Christophe; Pattacini, Roberto; Deibel, Naina; Avilés, Teresa; Sarkar, Biprajit; Braunstein, Pierre
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 5441 - 5450
• a: 12.914 ± 0.0008 Å
• b: 14.2234 ± 0.0007 Å
• c: 18.4642 ± 0.0008 Å
• α: 104.264 ± 0.003°
• β: 92.349 ± 0.003°
• γ: 105.81 ± 0.002°
• Cell volume: 3141.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1378
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No