Information card for entry 7125141

Structure parameters

• Formula: C89.42 H141.68 Cl3 Ir3 N12 O5.42 Si3
• Calculated formula: C89.416 H141.664 Cl3 Ir3 N12 O5.416 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: 27.98535 ± 0.00015 Å
• b: 27.98535 ± 0.00015 Å
• c: 27.98535 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21917.6 ± 0.2 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No