Information card for entry 4066272

Structure parameters

• Formula: C22 H25 Fe N
• Calculated formula: C22 H25 Fe N
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)C(C)CC[c]15[cH]6[cH]7[cH]8[c]91NC(C)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: 8.387 ± 0.0002 Å
• b: 10.1298 ± 0.0002 Å
• c: 21.4898 ± 0.0005 Å
• α: 90°
• β: 93.807 ± 0.001°
• γ: 90°
• Cell volume: 1821.72 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No