Information card for entry 1560480

Structure parameters

• Chemical name: n-Butyltin(IV) benzoate
• Formula: C25 H24 O6 Sn
• Calculated formula: C25 H24 O6 Sn
• SMILES: [Sn]123(OC(=[O]1)c1ccccc1)(CCCC)([O]=C(O2)c1ccccc1)[O]=C(O3)c1ccccc1
• Title of publication: Mechanistic elucidation of monoalkyltin(iv)-catalyzed esterification
• Authors of publication: Wolzak, Lukas A.; Hermans, Joen J.; de Vries, Folkert; van den Berg, Keimpe J.; Reek, Joost N. H.; Tromp, Moniek; Korstanje, Ties J.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 3326 - 3332
• a: 11.9618 ± 0.0003 Å
• b: 16.8603 ± 0.0004 Å
• c: 23.0411 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4646.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No