Information card for entry 1557174

Structure parameters

• Formula: C57 H68 Cl2 Ir2 N4 O S2
• Calculated formula: C57 H68 Cl2 Ir2 N4 O S2
• Title of publication: Optimisation of pyruvate hyperpolarisation using SABRE by tuning the active magnetisation transfer catalyst.
• Authors of publication: Tickner, Ben J.; Semenova, Olga; Iali, Wissam; Rayner, Peter J.; Whitwood, Adrian C.; Duckett, Simon B.
• Journal of publication: Catalysis science & technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 1343 - 1355
• a: 12.9317 ± 0.0002 Å
• b: 16.6 ± 0.0003 Å
• c: 25.5365 ± 0.0004 Å
• α: 90°
• β: 90.2757 ± 0.0013°
• γ: 90°
• Cell volume: 5481.76 ± 0.16 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No