Information card for entry 4349469

Structure parameters

• Formula: C79 H74 Cu3 F12 N12 O5 P2
• Calculated formula: C79 H72 Cu3 F12 N12 O3 P2
• 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: 13.8259 ± 0.001 Å
• b: 13.8259 ± 0.001 Å
• c: 68.225 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11294 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No