Information card for entry 4084543

Structure parameters

• Formula: C36 H35 Br2 Fe N P2
• Calculated formula: C36 H35 Br2 Fe N P2
• SMILES: [Fe]12(Br)(Br)[P](C[C@@H]([N]2=Cc2ccccc2[P]1(c1ccccc1)c1ccccc1)C(C)C)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Iron P-N-P′ and P-NH-P′ Asymmetric Hydrogenation Catalysts
• Authors of publication: Sonnenberg, Jessica F.; Lough, Alan J.; Morris, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6452
• a: 10.2404 ± 0.0004 Å
• b: 14.3315 ± 0.0004 Å
• c: 23.1281 ± 0.0008 Å
• α: 90°
• β: 94.945 ± 0.002°
• γ: 90°
• Cell volume: 3381.7 ± 0.2 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No