Information card for entry 4081545

Structure parameters

• Chemical name: (3aR,7aR)-[(RFc)-(2-Triflatodiphenylstannyl)ferrocenyl]- (3a,4,5,6,7,7a-octahydro-1,3-dimethyl-1,3,2-benzodiaza-phosphol)-2-oxid
• Formula: C32 H35.5 F3 Fe N2.5 O4 P S Sn
• Calculated formula: C32 H35.5 F3 Fe N2.5 O4 P 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)(OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1.N#CC
• 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: 9.0709 ± 0.0003 Å
• b: 33.8535 ± 0.0009 Å
• c: 11.5733 ± 0.0003 Å
• α: 90°
• β: 109.561 ± 0.003°
• γ: 90°
• Cell volume: 3348.83 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No