Information card for entry 4081539

Structure parameters

• Chemical name: (3aS,7aS)-[(SFc)-(2-Triphenylstannyl)ferrocenyl]-(3a,4,5,6,7,7a- octahydro-1,3-dimethyl-1,3,2-benzodiaza-phosphol)-2-oxid
• Formula: C36 H39 Fe N2 O P Sn
• Calculated formula: C36 H39 Fe N2 O P Sn
• SMILES: [Fe]12345678([c]9%10[c]1(P1(=[O][Sn]9(c9ccccc9)(c9ccccc9)c9ccccc9)N([C@@H]9[C@@H](N1C)CCCC9)C)[cH]2[cH]3[cH]4%10)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 8.7793 ± 0.0004 Å
• b: 10.0243 ± 0.0004 Å
• c: 10.8791 ± 0.0005 Å
• α: 99.137 ± 0.004°
• β: 108.131 ± 0.004°
• γ: 111.422 ± 0.004°
• Cell volume: 805.86 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No