Information card for entry 4066270

Structure parameters

• Formula: C23 H27 Cl Fe N2
• Calculated formula: C23 H27 Cl Fe N2
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](C)C[C@@H]([NH+](C)C)[c]15[cH]6[cH]7[cH]8[c]91/N=C/c1ccccc1.[Cl-].[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H](C)C[C@H]([NH+](C)C)[c]15[cH]6[cH]7[cH]8[c]91/N=C/c1ccccc1.[Cl-]
• 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: 9.4638 ± 0.0003 Å
• b: 12.4287 ± 0.0004 Å
• c: 17.306 ± 0.0007 Å
• α: 90°
• β: 97.385 ± 0.001°
• γ: 90°
• Cell volume: 2018.69 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No