Information card for entry 1568382

Structure parameters

• Formula: C60 H64 B F24 Fe N3 O2 P2
• Calculated formula: C60 H63 B F24 Fe N3 O2 P2
• Title of publication: Large changes in hydricity as a function of charge and not metal in (PNP)M–H (de)hydrogenation catalysts that undergo metal–ligand cooperativity
• Authors of publication: Schlenker, Kevin; Casselman, Lillee K.; VanderLinden, Ryan T.; Saouma, Caroline T.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1358 - 1368
• a: 13.6976 ± 0.0006 Å
• b: 23.8148 ± 0.0012 Å
• c: 20.2227 ± 0.0008 Å
• α: 90°
• β: 98.742 ± 0.002°
• γ: 90°
• Cell volume: 6520.1 ± 0.5 ų
• Cell temperature: 117 ± 2 K
• Ambient diffraction temperature: 117 ± 2 K
• Number of distinct elements: 8
• 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: 0.1019
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No