Information card for entry 4331635

Structure parameters

• Chemical name: (3,5-di-tert-butylpyrazolato)(18-crown-6)sodium
• Formula: C23 H43 N2 Na O6
• Calculated formula: C23 H43 N2 Na O6
• SMILES: c1(cc(C(C)(C)C)n(n1)[Na]12345[O]6CC[O]2CC[O]3CC[O]1CC[O]4CC[O]5CC6)C(C)(C)C
• Title of publication: 3,5-Dimethyl and 3,5-Di-tert-butylpyrazolato Complexes with Alkali Metals: Monomeric, Dimeric, Cluster, and 1D Chain Structures
• Authors of publication: Cortés-Llamas, Sara-Ángelica; Hernández-Lamoneda, Ramón; Velázquez-Carmona, Miguel-Ángel; Muñoz-Hernández, Miguel-Angel; Toscano, Rubén A.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 286 - 294
• a: 9.903 ± 0.002 Å
• b: 19.174 ± 0.004 Å
• c: 14.314 ± 0.003 Å
• α: 90°
• β: 108.414 ± 0.004°
• γ: 90°
• Cell volume: 2578.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No