Information card for entry 1557173

Structure parameters

• Formula: C54.28 H49.13 Ir O0.28 P3
• Calculated formula: C54.283 H49.132 Ir O0.283 P3
• 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: 17.31801 ± 0.00012 Å
• b: 12.99024 ± 0.0001 Å
• c: 19.71788 ± 0.00016 Å
• α: 90°
• β: 94.4442 ± 0.0007°
• γ: 90°
• Cell volume: 4422.5 ± 0.06 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0237
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.048
• 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