Information card for entry 4081535

Structure parameters

• Chemical name: (3aR,7aR)-2-Ferrocenyl-(3a,4,5,6,7,7a-octahydro-1,3-dimethyl- 1,3,2-benzodiaza-phosphol)-2-oxid
• Formula: C18 H25 Fe N2 O P
• Calculated formula: C18 H25 Fe N2 O P
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)P1(=O)N([C@H]2[C@H](N1C)CCCC2)C)[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: 6.0771 ± 0.0004 Å
• b: 11.3578 ± 0.0005 Å
• c: 24.8096 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1712.42 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0393
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0526
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No