Information card for entry 4317564

Structure parameters

• Formula: C22 H34 B3 F12 Fe N2
• Calculated formula: C22 H34 B3 F12 Fe N2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C1CC[NH+](C)CC1)[c]1([cH]8[cH]7[cH]6[cH]51)C1CC[NH+](C)CC1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Synthesis and Structural Studies of 1,1'-Bis-Amino-Functionalized Ferrocenes, Ferrocene Salts, and Ferrocenium Salts
• Authors of publication: Sam Bradley; Kenneth D. Camm; Xiaoming Liu; Patrick C. McGowan; Raheela Mumtaz; Karrie A. Oughton; Thomas J. Podesta; Mark Thornton-Pett
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 715 - 726
• a: 26.5138 ± 0.0007 Å
• b: 7.9306 ± 0.0003 Å
• c: 15.3975 ± 0.0005 Å
• α: 90°
• β: 123.661 ± 0.001°
• γ: 90°
• Cell volume: 2694.79 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No