Information card for entry 7231604

Structure parameters

• Formula: C38 H41 B Cl2 F4 Ir N3 P2
• Calculated formula: C38 H41 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: 15.5008 ± 0.0017 Å
• b: 11.5673 ± 0.0013 Å
• c: 21.116 ± 0.002 Å
• α: 90°
• β: 97.583 ± 0.001°
• γ: 90°
• Cell volume: 3753 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No