Information card for entry 4080860

Structure parameters

• Formula: C45 H61 B Fe P3
• Calculated formula: C45 H61 B Fe P3
• SMILES: [Fe]123([P](c4c(cccc4)[B]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)C#Cc1ccc(cc1)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: 25.3343 ± 0.0011 Å
• b: 15.1553 ± 0.0006 Å
• c: 23.4782 ± 0.001 Å
• α: 90°
• β: 113.176 ± 0.002°
• γ: 90°
• Cell volume: 8287 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1171
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No