Information card for entry 4120484

Structure parameters

• Formula: C54 H59 B Br Fe N O2 P2
• Calculated formula: C54 H59 B Br Fe N O2 P2
• SMILES: [Fe]12(Br)([P](CC[N]2=CC[P]1(C1CCCCC1)C1CCCCC1)(c1ccccc1)c1ccccc1)(C#[O])C#[O].[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Iron(II) Complexes Containing Unsymmetrical P-N-P' Pincer Ligands for the Catalytic Asymmetric Hydrogenation of Ketones and Imines.
• Authors of publication: Lagaditis, Paraskevi O.; Sues, Peter E.; Sonnenberg, Jessica F.; Wan, Kai Yang; Lough, Alan J.; Morris, Robert H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 4
• Pages of publication: 1367 - 1380
• a: 11.0699 ± 0.0003 Å
• b: 14.9971 ± 0.0005 Å
• c: 15.9716 ± 0.0005 Å
• α: 88.297 ± 0.0014°
• β: 75.364 ± 0.0016°
• γ: 68.451 ± 0.0018°
• Cell volume: 2380.32 ± 0.13 ų
• Cell temperature: 147 ± 1 K
• Ambient diffraction temperature: 147 ± 1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No