Information card for entry 2005411

Structure parameters

• Chemical name: Phenylglycinium hydrogen squarate monohydrate
• Formula: C12 H13 N O7
• Calculated formula: C12 H13 N O7
• Title of publication: Crystalline Complexes Involving Amino Acids. II. (<i>R</i>)-({-})-1-Phenylglycinium Hydrogen Squarate Monohydrate
• Authors of publication: Angelova, O.; Petrova, R.; Radomirska, V.; Kolev, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2218 - 2220
• a: 8.366 ± 0.002 Å
• b: 11.066 ± 0.002 Å
• c: 14.562 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1348.1 ± 0.4 ų
• Cell temperature: 292 K
• Ambient diffraction temperature: 292 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: 0.08
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.057
• Goodness-of-fit parameter for all reflections: 1.557
• Goodness-of-fit parameter for significantly intense reflections: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No