Information card for entry 7007459

Structure parameters

• Formula: C36 H56 Li2 N10 O3
• Calculated formula: C36 H56 Li2 N10 O3
• SMILES: [Li]123[O](C(=NC(C)(C)C)C(n4[n]1c(cc4C)C)n1[n]3c(cc1C)C)[Li]13[O]2C(=NC(C)(C)C)C(n2[n]1c(cc2C)C)n1[n]3c(cc1C)C.O1CCCC1
• Title of publication: Design of new heteroscorpionate ligands and their coordinative ability toward Group 4 transition metals; an efficient synthetic route to obtain enantiopure ligands.
• Authors of publication: Otero, Antonio; Fernández-Baeza, Juan; Antiñolo, Antonio; Tejeda, Juan; Lara-Sánchez, Agustín; Sánchez-Barba, Luis; Sánchez-Molina, Margarita; Franco, Sonia; López-Solera, Isabel; Rodríguez, Ana M
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 36
• Pages of publication: 4359 - 4370
• a: 11.567 ± 0.0009 Å
• b: 17.538 ± 0.0013 Å
• c: 19.5684 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3969.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No