Information card for entry 4083689

Structure parameters

• Formula: C33 H37 Li N4 O
• Calculated formula: C33 H37 Li N4 O
• SMILES: [O]1(CCCC1)[Li]123456[n]7n(C(n8[n]1c(cc8C)C)C([c]12[cH]3[cH]4[cH]5[cH]61)(c1ccccc1)c1ccccc1)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: 16.576 ± 0.003 Å
• b: 11.509 ± 0.004 Å
• c: 17.059 ± 0.002 Å
• α: 90°
• β: 115.36 ± 0.02°
• γ: 90°
• Cell volume: 2940.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.3313
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1996
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No