Information card for entry 4066271

Structure parameters

• Formula: C24 H25 F3 Fe N2
• Calculated formula: C24 H25 F3 Fe N2
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](C)C[C@@H](N(C)C)[c]15[cH]6[cH]7[cH]8[c]91/N=C(C(F)(F)F)\c1ccccc1.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H](C)C[C@H](N(C)C)[c]15[cH]6[cH]7[cH]8[c]91/N=C(C(F)(F)F)\c1ccccc1
• Title of publication: Frustrated Lewis Pair Reactions at the [3]Ferrocenophane Framework†
• Authors of publication: Unverhau, Kerstin; Lübbe, Gerrit; Wibbeling, Birgit; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5320
• a: 9.9315 ± 0.0002 Å
• b: 13.6542 ± 0.0002 Å
• c: 16.0667 ± 0.0004 Å
• α: 90°
• β: 104.814 ± 0.001°
• γ: 90°
• Cell volume: 2106.33 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No