Information card for entry 4074025

Structure parameters

• Common name: Compound 3
• Formula: C38 H68 Al N6 Na O
• Calculated formula: C38 H68 Al N6 Na O
• SMILES: [Al]12([N]34[Na]([O]5CCCC5)([n]5n1c(cc5C(C)(C)C)C(C)(C)C)([N]3=C(C(C)(C)C)C=C4C(C)(C)C)[n]1n2c(cc1C(C)(C)C)C(C)(C)C)C
• 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: 11.3646 ± 0.001 Å
• b: 20.8314 ± 0.0018 Å
• c: 34.466 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8159.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No