Information card for entry 7126292

Structure parameters

• Formula: C112 H98 B F4 Ir2 O4 P4
• Calculated formula: C112 H98 B F4 Ir2 O4 P4
• SMILES: [Ir]12([O]=CO[Ir]3([P](c4ccc(cc4)C)(c4ccc(cc4)C)c4c(c5ccccc5cc4)c4c5ccccc5ccc4[P]3(c3ccc(cc3)C)c3ccc(cc3)C)[O]=CO2)[P](c2ccc3ccccc3c2c2c3ccccc3ccc2[P]1(c1ccc(cc1)C)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C.[B](F)(F)(F)[F-].Cc1ccccc1.Cc1ccccc1
• Title of publication: On-demand hydrogen production from formic acid by light-active dinuclear iridium catalysts.
• Authors of publication: Sofue, Yuki; Nomura, Kotohiro; Inagaki, Akiko
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 33
• Pages of publication: 4519 - 4522
• a: 15.3077 ± 0.0003 Å
• b: 17.0493 ± 0.0003 Å
• c: 35.2582 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9201.9 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No