Information card for entry 7231603

Structure parameters

• Formula: C40 H45 B Cl2 F4 Ir N3 P2
• Calculated formula: C40 H45 B Cl2 F4 Ir N3 P2
• Title of publication: A highly efficient Ir-catalyst for the solventless dehydrogenation of formic acid: the key role of an N-heterocyclic olefin
• Authors of publication: Iturmendi, Amaia; Iglesias, Manuel; Munarriz, Julen; Polo, Victor; Passarelli, Vincenzo; Pérez-Torrente, Jesús J.; Oro, Luis A.
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 21
• Pages of publication: 4875
• a: 11.0544 ± 0.0015 Å
• b: 13.3742 ± 0.0018 Å
• c: 14.3388 ± 0.0019 Å
• α: 84.204 ± 0.002°
• β: 84.669 ± 0.002°
• γ: 72.812 ± 0.002°
• Cell volume: 2010.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No