Information card for entry 7027803

Structure parameters

• Formula: C48 H68 Li4 N16 O12
• Calculated formula: C48 H68 Li4 N16 O12
• SMILES: [Li]12(OC3=[O][Li]4(OC(=[O]2)C(n2[n]([Li]5(OC(=[O][Li]([n]6n(C3n3nc(cc3C)C)c(cc6C)C)([OH2])OC(=[O]5)C(n3[n]4c(cc3C)C)n3nc(cc3C)C)C(n3[n]1c(cc3C)C)n1nc(cc1C)C)[OH2])c(cc2C)C)n1nc(cc1C)C)[OH2])[OH2]
• Title of publication: Syntheses and crystal structures of lithium and niobium complexes containing a new type of monoanionic “scorpionate” ligand †
• Authors of publication: Otero, A.; Fernández-Baeza, J.; Tejeda, J.; Antiñolo, A.; Carrillo-Hermosilla, F.; Díez-Barra, E.; Lara-Sánchez, A.; Fernández-López, M.; Lanfranchi, M.; Pellinghelli, M. A.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 20
• Pages of publication: 3537
• a: 27.355 ± 0.008 Å
• b: 8.966 ± 0.003 Å
• c: 25.515 ± 0.008 Å
• α: 90°
• β: 114.28 ± 0.02°
• γ: 90°
• Cell volume: 5704 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No