Information card for entry 7033149

Structure parameters

• Chemical name: [(C5H3N(CH2P(tBu)2)2)Ir(H)2(py)]BF4
• Formula: C26 H43 Cl2 F3 O7 P2 Pt S
• Calculated formula: C26 H43 Cl2 F3 O7 P2 Pt S
• Title of publication: The reaction of an iridium PNP complex with parahydrogen facilitates polarisation transfer without chemical change.
• Authors of publication: Holmes, Arthur J.; Rayner, Peter J.; Cowley, Michael J.; Green, Gary G. R.; Whitwood, Adrian C.; Duckett, Simon B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 1077 - 1083
• a: 10.357 ± 0.002 Å
• b: 12.82 ± 0.003 Å
• c: 13.113 ± 0.003 Å
• α: 101.036 ± 0.004°
• β: 105.588 ± 0.004°
• γ: 100.777 ± 0.004°
• Cell volume: 1592.8 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No