Information card for entry 4071490

Structure parameters

• Formula: C42 H50 Fe2 Li2 N2 O
• Calculated formula: C42 H50 Fe2 Li2 N2 O
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[C]12=[CH]5[CH]6=[CH]7[C]382[Li]([N]([C@@H]1c1ccccc1)(C)C)([C]124[CH]5[Fe]6789%10%111([cH]1[cH]7[cH]8[cH]%10[cH]%111)[C]4(=[CH]9[CH]=56)[C@H]([N](C)(C)[Li]32)c1ccccc1)[O](CC)CC.[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[C]12=[CH]5[CH]6=[CH]7[C]382[Li]([N]([C@H]1c1ccccc1)(C)C)([C]124[CH]5[Fe]6789%10%111([cH]1[cH]7[cH]8[cH]%10[cH]%111)[C]4(=[CH]9[CH]=56)[C@@H]([N](C)(C)[Li]32)c1ccccc1)[O](CC)CC
• Title of publication: Structural Features of Lithio[3]ferrocenophane Systems Bearing Stabilizing Dimethylamino Substituents
• Authors of publication: Chen, Chao; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 3248
• a: 10.9229 ± 0.0001 Å
• b: 12.9582 ± 0.0002 Å
• c: 13.9885 ± 0.0002 Å
• α: 75.41 ± 0.001°
• β: 84.683 ± 0.001°
• γ: 83.606 ± 0.001°
• Cell volume: 1899.88 ± 0.04 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 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: 0.0542
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No