Information card for entry 4083690

Structure parameters

• Formula: C25 H37 Li N4 O
• Calculated formula: C25 H37 Li N4 O
• SMILES: [Li]123456([O]7CCCC7)[n]7n(C(n8[n]1c(cc8C)C)C([c]12[cH]3[cH]4[cH]5[cH]61)C(C)(C)C)c(cc7C)C
• Title of publication: Expanding Heteroscorpionates. Facile Synthesis of New Hybrid Scorpionate/Cyclopentadienyl Ligands and Their Lithium and Group 4 Metal Compounds: A Combined Experimental and Density Functional Theory Study
• Authors of publication: Otero, Antonio; Fernández-Baeza, Juan; Antiñolo, Antonio; Tejeda, Juan; Lara-Sánchez, Agustín; Sánchez-Barba, Luis F.; Sánchez-Molina, Margarita; Rodríguez, Ana M.; Bo, Carles; Urbano-Cuadrado, Manuel
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 17
• Pages of publication: 4310
• a: 8.98 ± 0.0012 Å
• b: 15.405 ± 0.002 Å
• c: 17.817 ± 0.003 Å
• α: 90°
• β: 98.094 ± 0.003°
• γ: 90°
• Cell volume: 2440.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1421
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1894
• 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