Information card for entry 7107651

Structure parameters

• Formula: C44 H40 Cu2 F12 N8 P2
• Calculated formula: C44 H40 Cu2 F12 N8 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].N12C3N(C=C1)Cc1cc(CN4C(N(C=C4)Cc4cc(C2)ccc4)=[Cu]=C2N4C=CN2Cc2cccc(CN5C(=[Cu]=3)N(C=C5)Cc3cc(ccc3)C4)c2)ccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Simple and versatile selective synthesis of neutral and cationic copper(I) N-heterocyclic carbene complexes using an electrochemical procedure
• Authors of publication: Benjamin R. M. Lake; Emma K. Bullough; Thomas J. Williams; Adrian C. Whitwood; Marc A. Little; Charlotte E. Willans
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4887
• a: 8.7429 ± 0.0013 Å
• b: 11.0137 ± 0.0017 Å
• c: 23.226 ± 0.004 Å
• α: 90°
• β: 92.91 ± 0.004°
• γ: 90°
• Cell volume: 2233.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No