Information card for entry 4112862

Structure parameters

• Formula: C43 H79 Li7 N6 O6
• Calculated formula: C43 H79 Li7 N6 O6
• SMILES: C[N]12CCC[C@H]1C[O]134[Li]52[O]26C[C@@H]7CCC[N]7(C)[Li]76[O]68C[C@@H]9CCC[N]9(C)[Li]96[O]6(C[C@@H]%10CCC[N]%10(C)[Li]126)[Li]13[N]2(C)CCC[C@H]2C[O]291[Li]18[N]3(C)CCC[C@H]3C[O]571[Li]42Cc1ccccc1
• Title of publication: The Crystal Structures of a Chiral Aminoalkoxide Cluster and Its Adduct with Benzyllithium
• Authors of publication: Carsten Strohmann; Timo Seibel; Daniel Schildbach
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9876 - 9877
• a: 11.341 ± 0.002 Å
• b: 16.401 ± 0.003 Å
• c: 13.311 ± 0.003 Å
• α: 90°
• β: 100.2 ± 0.03°
• γ: 90°
• Cell volume: 2436.8 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No