Information card for entry 7131700

Structure parameters

• Chemical name: [(eta3-H2iprDPB)Fe(eta3-H2Bpin)]
• Formula: C30 H52 B2 Fe O2 P2
• Calculated formula: C30 H52 B2 Fe O2 P2
• SMILES: [Fe]1234([P](c5ccccc5[B]([H]2)([H]3)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)[H][B]1([H]4)OC(C(O1)(C)C)(C)C
• Title of publication: Olefin hydroboration catalyzed by an iron-borane complex.
• Authors of publication: Grose, Laura A.; Willcox, Darren
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 48
• Pages of publication: 7427 - 7430
• a: 9.6026 ± 0.0003 Å
• b: 10.9986 ± 0.0003 Å
• c: 29.9514 ± 0.0008 Å
• α: 90°
• β: 94.869 ± 0.003°
• γ: 90°
• Cell volume: 3151.91 ± 0.16 ų
• Cell temperature: 99.97 ± 0.1 K
• Ambient diffraction temperature: 99.97 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No