Information card for entry 4089107

Structure parameters

• Formula: C38 H43 Br2 Fe2 N P2
• Calculated formula: C38 H43 Br2 Fe2 N P2
• SMILES: Br[Fe]1([P]([c]23[c]4(C=[N]1[C@H](C)[C@H](P(c1ccccc1)c1ccccc1)c1ccccc1)[Fe]1567892([cH]3[cH]7[cH]46)[cH]2[cH]1[cH]5[cH]9[cH]82)(C(C)C)C(C)C)Br
• Title of publication: Iron(II) Complexes Containing Chiral Unsymmetrical PNP′ Pincer Ligands: Synthesis and Application in Asymmetric Hydrogenations
• Authors of publication: Zirakzadeh, Afrooz; Kirchner, Karl; Roller, Alexander; Stöger, Berthold; Widhalm, Michael; Morris, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 21
• Pages of publication: 3781
• a: 9.5717 ± 0.0006 Å
• b: 13.1857 ± 0.0008 Å
• c: 15.5566 ± 0.0009 Å
• α: 100.365 ± 0.002°
• β: 95.972 ± 0.002°
• γ: 107.632 ± 0.002°
• Cell volume: 1814.11 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No