Information card for entry 7119136

Structure parameters

• Formula: C38 H62 Li4 N2 O4
• Calculated formula: C38 H62 Li4 N2 O4
• SMILES: [Li]12[C]3([Li](N1(C)(C)[Li]1[C]4([Li](N21(C)C)([O]1CCCC1)[O]1CCCC1)(CC4)c1ccccc1)([O]1CCCC1)[O]1CCCC1)(CC3)c1ccccc1
• Title of publication: alpha-CC agostic structures and aggregation diversity in cyclopropyllithium derivatives
• Authors of publication: Quentin Dufrois; Laure Vendier; Michel Etienne
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6781
• a: 8.7871 ± 0.001 Å
• b: 9.5833 ± 0.0011 Å
• c: 13.1959 ± 0.0013 Å
• α: 104.353 ± 0.004°
• β: 93.696 ± 0.004°
• γ: 116.282 ± 0.004°
• Cell volume: 945.63 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No