Information card for entry 2015367

Structure parameters

• Chemical name: Bis(benylammonium) (2R,3R)-(-)-2,3-di-p-toluoyloxybutanedioate dihydrate
• Formula: C34 H40 N2 O10
• Calculated formula: C34 H40 N2 O10
• SMILES: [O-]C(=O)[C@H](OC(=O)c1ccc(cc1)C)[C@@H](OC(=O)c1ccc(cc1)C)C(=O)[O-].O.O.[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1
• Title of publication: Two salts of di-<i>p</i>-toluoyltartaric acid with aromatic amines
• Authors of publication: Luigi R Nassimbeni; Hong Su
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o358 - o361
• a: 6.8805 ± 0.0001 Å
• b: 19.2606 ± 0.0001 Å
• c: 25.5545 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3386.55 ± 0.06 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes