Information card for entry 7101217

Structure parameters

• Formula: C31 H35 F6 Fe N2 O P
• Calculated formula: C31 H35 F6 Fe N2 O P
• SMILES: [Fe]12345678([c]9%10[cH]1[cH]2[cH]3[c]4%10C(=[N+]1CCCC1)C=CN9C(=O)/C=C/c1ccccc1)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Asymmetric [3+2] Annulations Catalyzed by a Planar-Chiral Derivative of DMAP
• Authors of publication: G. C. W. Fu; E. Bappert; Peter Muller
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 24
• a: 11.9811 ± 0.0003 Å
• b: 11.9811 ± 0.0003 Å
• c: 40.4968 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5813.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No