Information card for entry 4349471

Structure parameters

• Formula: C42 H38 B2 Cu2 F8 N6
• Calculated formula: C42 H38 B2 Cu2 F8 N6
• SMILES: [Cu]12[Cu]34([n]5c(C=[N]1Cc1ccccc1)cccc5C=[N]3Cc1ccccc1)[N](Cc1ccccc1)=Cc1[n]4c(ccc1)C=[N]2Cc1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: On the fly multi-modal observation of ligand synthesis and complexation of Cu complexes in flow with ‘benchtop’ NMR and mass spectrometry
• Authors of publication: Porwol, Luzian; Henson, Alon; Kitson, Philip J.; Long, De-Liang; Cronin, Leroy
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 919
• a: 10.9622 ± 0.0005 Å
• b: 11.7396 ± 0.0006 Å
• c: 18.0232 ± 0.0009 Å
• α: 72.041 ± 0.002°
• β: 80.116 ± 0.002°
• γ: 62.834 ± 0.002°
• Cell volume: 1961.73 ± 0.17 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: 0.0505
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No