Information card for entry 4349470

Structure parameters

• Formula: C44 H41 B2 Cu F8 N7
• Calculated formula: C44 H41 B2 Cu F8 N7
• SMILES: c1ccccc1C[N]1=Cc2cccc3C=[N](Cc4ccccc4)[Cu]451([n]23)[N](Cc1ccccc1)=Cc1cccc(C=[N]5Cc2ccccc2)[n]41.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
• 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: 11.5185 ± 0.0008 Å
• b: 18.7898 ± 0.0014 Å
• c: 19.2943 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4175.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No