Information card for entry 2200423

Structure parameters

• Chemical name: Tetra-n-butylammonium Ferrocenyltrifluoroborate
• Formula: C26 H45 B F3 Fe N
• Calculated formula: C26 H45 B F3 Fe N
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[B](F)(F)F)[cH]1[cH]5[cH]6[cH]7[cH]81.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Tetra-<i>n</i>-butylammonium ferrocenyltrifluoroborate
• Authors of publication: Quach, Tan D.; Batey, Robert A.; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: m320 - m321
• a: 9.931 ± 0.0002 Å
• b: 15.545 ± 0.0004 Å
• c: 17.923 ± 0.0005 Å
• α: 87.499 ± 0.0014°
• β: 87.935 ± 0.0017°
• γ: 75.334 ± 0.0016°
• Cell volume: 2673.31 ± 0.12 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes