Information card for entry 4331631

Structure parameters

• Chemical name: Tetrahydrofuran-(3,5-dimethylpyrazolato)sodium
• Formula: C36 H60 N8 Na4 O4
• Calculated formula: C36 H60 N8 Na4 O4
• SMILES: [Na]123([O]4CCCC4)[n]4([Na]5([O]6CCCC6)([n]62[n]5c(cc6C)C)[n]25c(cc([n]65[Na]5([O]7CCCC7)[n]7([Na]26[O]2CCCC2)[n]35c(cc7C)C)C)C)[n]1c(cc4C)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: 23.161 ± 0.003 Å
• b: 11.611 ± 0.002 Å
• c: 17.233 ± 0.003 Å
• α: 90°
• β: 116.48 ± 0.02°
• γ: 90°
• Cell volume: 4148.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No