Information card for entry 7033851

Structure parameters

• Formula: C75 H84 B Cl2 Cu F4 N12 O4
• Calculated formula: C75 H84 B Cl2 Cu F4 N12 O4
• SMILES: C1(=O)C(=C([O-])C(=CC1=[NH+]CCCC)NCCCC)C(=C(C#N)C#[N][Cu]1([N]#CC(=C(C2=C([O-])C(=CC(C2=O)=[NH+]CCCC)NCCCC)C#N)C#N)N(C2=C(c3cccc4cccc2c34)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C#N.C(Cl)Cl.[B](F)(F)(F)[F-]
• 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: 14.8235 ± 0.0005 Å
• b: 17.2794 ± 0.0007 Å
• c: 17.8129 ± 0.0006 Å
• α: 92.405 ± 0.002°
• β: 109.546 ± 0.002°
• γ: 108.388 ± 0.002°
• Cell volume: 4024.3 ± 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: 0.166
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2511
• Weighted residual factors for all reflections included in the refinement: 0.28
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No