Information card for entry 7013856

Structure parameters

• Formula: C16 H22 B F4 Fe N
• Calculated formula: C16 H22 B F4 Fe N
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81C1CC[NH+](C)CC1.[B](F)(F)(F)[F-]
• Title of publication: Synthesis of mono-amino-functionalised ferrocene, ferrocene salts and ferrocenium salts.
• Authors of publication: Furtado, Stephen J.; Gott, Andrew L.; McGowan, Patrick C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 3
• Pages of publication: 436 - 441
• a: 10.2374 ± 0.0001 Å
• b: 7.8466 ± 0.0001 Å
• c: 20.5146 ± 0.0003 Å
• α: 90°
• β: 90.763 ± 0.0005°
• γ: 90°
• Cell volume: 1647.77 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No