Information card for entry 4081546

Structure parameters

• Chemical name: (3aR,7aR)-[(RFc)-(2-Diphenyl(triphenylphosphine oxide)stannyl) ferrocenyl]-(3a,4,5,6,7,7a-octahydro-1,3-dimethyl-1,3,2- benzodiaza-phosphol)-2-oxid triflate
• Formula: C49 H49 F3 Fe N2 O5 P2 S Sn
• Calculated formula: C49 H49 F3 Fe N2 O5 P2 S Sn
• SMILES: [Sn]1([O]=P2(N([C@H]3[C@H](N2C)CCCC3)C)[c]23[Fe]456789%10([c]12[cH]6[cH]5[cH]34)[cH]1[cH]7[cH]8[cH]9[cH]%101)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Diastereoselectiveortho-Metalation of a Chiral Ferrocenylphosphonic Diamide and Its Organotin Derivatives
• Authors of publication: Dietz, Christina; Jouikov, Viatcheslav; Jurkschat, Klaus
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5906
• a: 9.3012 ± 0.0003 Å
• b: 15.1012 ± 0.0006 Å
• c: 32.8178 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4609.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No