Information card for entry 4081540

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: C38 H44 Fe N2 O1.5 P Sn
• Calculated formula: C38 H44 Fe N2 O1.5 P Sn
• SMILES: [Sn]([c]12[Fe]3456789([c]1(P1(=O)N([C@@H]%10[C@@H](N1C)CCCC%10)C)[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)(c1ccccc1)(c1ccccc1)c1ccccc1.CCOCC
• 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: 8.5983 ± 0.0003 Å
• b: 18.113 ± 0.0006 Å
• c: 22.3229 ± 0.0008 Å
• α: 90°
• β: 91.524 ± 0.003°
• γ: 90°
• Cell volume: 3475.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No