Information card for entry 7125140

Structure parameters

• Formula: C84 H114 Cl3 Ir3 N12 Si3
• Calculated formula: C84 H114 Cl3 Ir3 N12 Si3
• Title of publication: Using signal amplification by reversible exchange (SABRE) to hyperpolarise ¹¹⁹Sn and ²⁹Si NMR nuclei.
• Authors of publication: Olaru, Alexandra M.; Burt, Alister; Rayner, Peter J.; Hart, Sam J.; Whitwood, Adrian C.; Green, Gary G. R.; Duckett, Simon B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 100
• Pages of publication: 14482 - 14485
• a: 20.9974 ± 0.0005 Å
• b: 14.9781 ± 0.0004 Å
• c: 31.1032 ± 0.0009 Å
• α: 90°
• β: 94.152 ± 0.003°
• γ: 90°
• Cell volume: 9756.3 ± 0.5 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 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: 0.0494
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No