Information card for entry 7223159

Structure parameters

• Common name: ammonium dihydrogen phosphoenolpyruvate
• Formula: C3 H8 N O6 P
• Calculated formula: C3 H8 N O6 P
• Title of publication: Charge density distribution and theoretical analysis of low and high energy phosphate esters
• Authors of publication: Mermer, Adrian; Lis, Tadeusz; Starynowicz, Przemyslaw
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 14.646 ± 0.0007 Å
• b: 13.0224 ± 0.0009 Å
• c: 7.4486 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1420.64 ± 0.17 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.024
• Residual factor for significantly intense reflections: 0.014
• Weighted residual factors for all reflections included in the refinement: 0.014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.589
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No