Information card for entry 1559910

Structure parameters

• Formula: C28 H31 B Fe N P
• Calculated formula: C28 H31 B Fe N P
• SMILES: [Fe]123456([P](c7ccccc7)(c7c(N=[B]([H]5)[H]6)cccc7)c5ccccc5)[c]5([c]3([c]4([c]1([c]25C)C)C)C)C
• Title of publication: Dehydrogenation of iron amido-borane and resaturation of the imino-borane complex
• Authors of publication: Zhai, Xiaofang; Pang, Maofu; Feng, Lei; Jia, Jiong; Tung, Chen-Ho; Wang, Wenguang
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2885 - 2889
• a: 15.3228 ± 0.0002 Å
• b: 26.7339 ± 0.0003 Å
• c: 35.8973 ± 0.0004 Å
• α: 90°
• β: 99.93 ± 0.001°
• γ: 90°
• Cell volume: 14484.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0954
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No