Information card for entry 4513824

Structure parameters

• Formula: C2 H5 Na3 O8
• Calculated formula: C2 H5 Na3 O8
• SMILES: C(=O)([O-])[O-].[Na+].[Na+].O.C(=O)([O-])O.O.[Na+]
• Title of publication: A Prolific Catalyst for Selective Conversion of Neat Glycerol to Lactic Acid
• Authors of publication: Lu, Zhiyao; Demianets, Ivan; Hamze, Rasha; Terrile, Nicholas J.; Williams, Travis J.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 2014
• a: 20.3758 ± 0.0009 Å
• b: 3.4577 ± 0.0002 Å
• c: 10.3049 ± 0.0004 Å
• α: 90°
• β: 106.491 ± 0.004°
• γ: 90°
• Cell volume: 696.15 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No