Information card for entry 4081538

Structure parameters

• Chemical name: (3aR,7aR)-[(RFc)-(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: [Sn]1([O]=P2([c]34[c]51[Fe]16789%103([cH]4[cH]1[cH]56)[cH]1[cH]%10[cH]9[cH]8[cH]71)N([C@H]1[C@H](N2C)CCCC1)C)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.3984 ± 0.0006 Å
• b: 14.8438 ± 0.001 Å
• c: 21.1129 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3258.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0499
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No