Information card for entry 7712000

Structure parameters

• Formula: C12 H21 Al O4 S
• Calculated formula: C12 H21 Al O4 S
• SMILES: S(=[O][Al](Oc1c(OC)cccc1OC)(C)C)(C)C
• Title of publication: σ-Hole triel bonds in aluminium derivatives.
• Authors of publication: Tabernero, Vanessa; Teresa Muñoz, M; Palenzuela, Miguel; Gomila, Rosa M.; Frontera, Antonio; Mosquera, Marta E. G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 551 - 555
• a: 14.2726 ± 0.0017 Å
• b: 12.0903 ± 0.0017 Å
• c: 17.953 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3098 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0987
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No