Information card for entry 2011123

Structure parameters

• Chemical name: Lithium phosphoenolpyruvate monohydrate
• Formula: C3 H6 Li O7 P
• Calculated formula: C3 H6 Li O7 P
• SMILES: [Li+].P(=O)(O)([O-])OC(=C)C(=O)O.O
• Title of publication: Lithium phosphoenolpyruvate monohydrate at 85K
• Authors of publication: Zych, Tomasz; Turowska-Tyrk, Ilona; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 818 - 819
• a: 5.2281 ± 0.0007 Å
• b: 5.5511 ± 0.0007 Å
• c: 12.009 ± 0.001 Å
• α: 94.59 ± 0.01°
• β: 90.36 ± 0.01°
• γ: 94.91 ± 0.01°
• Cell volume: 346.1 ± 0.07 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections: 1.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No