Information card for entry 4080859

Structure parameters

• Formula: C38 H58 B Fe P3
• Calculated formula: C38 H58 B Fe P3
• SMILES: [Fe]1234([P](c5c(cccc5)[B]3(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)(C(C)C)C(C)C)[CH2]=[CH2]4
• 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: 11.7652 ± 0.0005 Å
• b: 18.1293 ± 0.0008 Å
• c: 18.8179 ± 0.0008 Å
• α: 112.296 ± 0.002°
• β: 90.625 ± 0.002°
• γ: 105.264 ± 0.002°
• Cell volume: 3555 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No