Information card for entry 7001111

Structure parameters

• Formula: C56 H74 Cu2 F12 N4 P2
• Calculated formula: C56 H74 Cu2 F12 N4 P2
• SMILES: [C@H]12CCCC[C@@H]1[N](=Cc1c(C)cc(cc1C)C)[Cu]1([N]2=Cc2c(C)cc(cc2C)C)[CH]([CH]2=[CH2][Cu]32[N]([C@@H]2CCCC[C@H]2[N]3=Cc2c(cc(cc2C)C)C)=Cc2c(cc(cc2C)C)C)=[CH2]1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: On the syntheses, NMR spectroscopic and structural characterisations of [CuL(C2H4)]·PF6 and [Cu2L2(μ-C4H6)]·2PF6: L = (±)-N,N′-bis(2,4,6-trimethylbenzylidene)-1,2-diaminocyclohexane
• Authors of publication: Bainbridge, Michael J.; Smith, John R. Lindsay; Walton, Paul H.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 17
• Pages of publication: 3143 - 3152
• a: 9.234 ± 0.01 Å
• b: 11.342 ± 0.013 Å
• c: 13.985 ± 0.007 Å
• α: 82.61 ± 0.06°
• β: 93.35 ± 0.07°
• γ: 98.11 ± 0.1°
• Cell volume: 1437 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.131
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2249
• Weighted residual factors for all reflections included in the refinement: 0.2678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No