Information card for entry 1567795

Structure parameters

• Formula: C32 H51 Cl2 F3 Ir2 N2 O5 P2 S
• Calculated formula: C32 H51 Cl2 F3 Ir2 N2 O5 P2 S
• Title of publication: Pressurized formic acid dehydrogenation: an entropic spring replaces hydrogen compression cost
• Authors of publication: Do, Van K.; Alfonso Vargas, Nicolas; Chavez, Anthony J.; Zhang, Long; Cherepakhin, Valeriy; Lu, Zhiyao; Currier, Robert P.; Dub, Pavel A.; Gordon, John C.; Williams, Travis J.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 23
• Pages of publication: 7182 - 7189
• a: 14.7885 ± 0.0016 Å
• b: 17.1958 ± 0.0019 Å
• c: 15.9928 ± 0.0018 Å
• α: 90°
• β: 96.222 ± 0.002°
• γ: 90°
• Cell volume: 4043 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No