Information card for entry 1570117

Structure parameters

• Formula: C22 H39 Ir O2 P2
• Calculated formula: C22 H39 Ir O2 P2
• SMILES: [Ir]12[P](Oc3cccc(O[P]1(C(C)(C)C)C(C)(C)C)c23)(C(C)(C)C)C(C)(C)C
• 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: 16.5349 ± 0.0016 Å
• b: 10.5849 ± 0.0009 Å
• c: 15.6632 ± 0.0012 Å
• α: 90°
• β: 115.113 ± 0.008°
• γ: 90°
• Cell volume: 2482.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0421
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for significantly intense reflections: 1.33
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No