Information card for entry 4080856

Structure parameters

• Formula: C36 H55 B Fe P3
• Calculated formula: C36 H55 B Fe P3
• SMILES: [Fe]123[P](c4c([B](c5c([P]2(C(C)C)C(C)C)cccc5)(c2c([P]1(C(C)C)C(C)C)cccc2)[H]3)cccc4)(C(C)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: 10.6196 ± 0.0006 Å
• b: 21.3418 ± 0.0013 Å
• c: 15.6111 ± 0.0009 Å
• α: 90°
• β: 94.019 ± 0.004°
• γ: 90°
• Cell volume: 3529.4 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No