Information card for entry 4074023

Structure parameters

• Common name: Compound 1
• Formula: C50 H100 Al3 N6 Na3 O2
• Calculated formula: C50 H100 Al3 N6 Na3 O2
• SMILES: [Al](n1nc(cc1C(C)(C)C)C(C)(C)C)(C)(C)C.[Na+].O1CCCC1
• Title of publication: Sodium Polypyrazolylaluminates: Synthesis, Characterization, and Isolation of a Reaction Intermediate of a Trispyrazolylaluminate
• Authors of publication: Cortes-Llamas, Sara A.; Muñoz-Hernández, Miguel-Ángel
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 27
• Pages of publication: 6844
• a: 19.751 ± 0.003 Å
• b: 10.5371 ± 0.0016 Å
• c: 29.873 ± 0.006 Å
• α: 90°
• β: 104.926 ± 0.003°
• γ: 90°
• Cell volume: 6007.3 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1032
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No