Information card for entry 1542353

Structure parameters

• Formula: C28 H41 B F4 Fe N3 O P
• Calculated formula: C28 H41 B F4 Fe N3 O P
• SMILES: [FeH]12([P](C(C)(C)C)(Cc3[n]1c(ccc3)C(=[N]2c1c(cc(cc1C)C)C)C)C(C)(C)C)([N]#CC)C#[O].[B](F)(F)(F)[F-]
• Title of publication: Ketone hydrogenation catalyzed by a new iron(ii)‒PNN complex
• Authors of publication: Butschke, B.; Feller, M.; Diskin-Posner, Y.; Milstein, D.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 4428
• a: 17.888 ± 0.0011 Å
• b: 8.6252 ± 0.0005 Å
• c: 21.0338 ± 0.0013 Å
• α: 90°
• β: 111.094 ± 0.002°
• γ: 90°
• Cell volume: 3027.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0719
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No