Information card for entry 1570120

Structure parameters

• Common name: [2,6-(tBu2PO)2-C6H3]IrH2
• Formula: C22 H41 Ir O2 P2
• Calculated formula: C22 H41 Ir O2 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: 16.639 ± 0.009 Å
• b: 10.593 ± 0.005 Å
• c: 15.698 ± 0.008 Å
• α: 90°
• β: 114.88 ± 0.02°
• γ: 90°
• Cell volume: 2510 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1044
• Residual factor for significantly intense reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.2501
• Weighted residual factors for all reflections included in the refinement: 0.2555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No