Information card for entry 1570122

Structure parameters

• Formula: C30 H41 F5 I Ir O4 P2
• Calculated formula: C30 H41 F5 I Ir O4 P2
• SMILES: [Ir]12[P](Oc3cc(cc(O[P]1(C(C)(C)C)C(C)(C)C)c23)C(=O)OC)(C(C)(C)C)C(C)(C)C.Ic1c(F)c(F)c(F)c(F)c1F
• 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: 10.62 ± 0.0002 Å
• b: 10.6749 ± 0.0002 Å
• c: 16.4369 ± 0.0003 Å
• α: 87.8506 ± 0.0015°
• β: 84.0788 ± 0.0015°
• γ: 68.7007 ± 0.0016°
• Cell volume: 1726.87 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0421
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for significantly intense reflections: 1.47
• Goodness-of-fit parameter for all reflections included in the refinement: 1.42
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No