Information card for entry 1570118

Structure parameters

• Common name: (p-MeOOC-[2,6-(tBu2PO)2-C6H3])IrH2-IC6F5
• Formula: C30 H43 F5 I Ir O4 P2
• Calculated formula: C30 H43 F5 I Ir O4 P2
• Title of publication: Unravelling strong temperature-dependence of <i>J</i>_HD in transition metal hydrides: solvation and non-covalent interactions <i>versus</i> temperature-elastic H-H bonds.
• Authors of publication: Polukeev, Alexey V.; Capelli, Silvia C.; Wendt, Ola F.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 12308 - 12320
• a: 10.644 ± 0.009 Å
• b: 10.798 ± 0.005 Å
• c: 16.58 ± 0.008 Å
• α: 88.31°
• β: 84.52 ± 0.02°
• γ: 68.64°
• Cell volume: 1766.6 ± 1.9 ų
• Cell temperature: 40 ± 2 K
• Ambient diffraction temperature: 40 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1772
• Residual factor for significantly intense reflections: 0.1648
• Weighted residual factors for significantly intense reflections: 0.3783
• Weighted residual factors for all reflections included in the refinement: 0.3869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.608
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No