Information card for entry 4080782

Structure parameters

• Formula: C50 H56 Fe N4 P2
• Calculated formula: C50 H56 Fe N4 P2
• SMILES: [C@H]12[C@@H](CCCC1)N(P(N2c1ccc(cc1)C)[c]12[cH]3[Fe]4567892([cH]1[cH]4[cH]37)[c]1([cH]9[cH]8[cH]6[cH]51)P1N([C@H]2[C@@H](CCCC2)N1c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Novel Bis(1,3,2-diazaphospholidine) Ligands for Asymmetric Catalysis
• Authors of publication: Arribas, Inmaculada; Álvarez, Eleuterio; Pizzano, Antonio
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 2497
• a: 11.4977 ± 0.0005 Å
• b: 19.2962 ± 0.0008 Å
• c: 9.6181 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2133.89 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No