Information card for entry 4317560

Structure parameters

• Formula: C22 H20 Fe N2
• Calculated formula: C22 H20 Fe N2
• SMILES: [Fe]12345678([cH]9[c]3([cH]7[cH]4[cH]59)Cc3ccccn3)[cH]3[c]1([cH]6[cH]2[cH]83)Cc1ncccc1
• 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: 5.8396 ± 0.0003 Å
• b: 16.611 ± 0.0008 Å
• c: 19.9913 ± 0.0001 Å
• α: 114.054 ± 0.002°
• β: 95.03 ± 0.003°
• γ: 95.358 ± 0.003°
• Cell volume: 1746.11 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No