Information card for entry 4080855

Structure parameters

• Formula: C36 H56 B Fe N2 P3
• Calculated formula: C36 H56 B Fe N2 P3
• SMILES: [FeH]123([H][B](c4c([P]3(C(C)C)C(C)C)cccc4)(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)[N]#N
• 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: 10.969 ± 0.001 Å
• b: 15.882 ± 0.0014 Å
• c: 20.704 ± 0.0018 Å
• α: 90°
• β: 102.446 ± 0.002°
• γ: 90°
• Cell volume: 3522.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0865
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No