Information card for entry 4080858

Structure parameters

• Formula: C41 H65 B Fe N P3
• Calculated formula: C41 H65 B Fe N P3
• SMILES: [FeH]123([P](c4c(cccc4)[B]([H]3)(c3c([P]2(C(C)C)C(C)C)cccc3)c2ccccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)C#[N]C(C)(C)C
• Title of publication: Heterolytic H2Cleavage and Catalytic Hydrogenation by an Iron Metallaboratrane
• Authors of publication: Fong, Henry; Moret, Marc-Etienne; Lee, Yunho; Peters, Jonas C.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 3053
• a: 28.1082 ± 0.0011 Å
• b: 11.7188 ± 0.0005 Å
• c: 12.0896 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3982.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No