Information card for entry 2311620

Structure parameters

• Formula: C6 H15 N3 O10 P2
• Calculated formula: C6 H15 N3 O10 P2
• Title of publication: Contributions to the application of the transferability principle and the multipolar modeling of H atoms: electron-density study of L-histidinium dihydrogen orthophosphate orthophosphoric acid. I.
• Authors of publication: Mata, Ignasi; Espinosa, Enrique; Molins, Elies; Veintemillas, Sabino; Maniukiewicz, Waldemar; Lecomte, Claude; Cousson, Alain; Paulus, Werner
• Journal of publication: Acta crystallographica. Section A, Foundations of crystallography
• Year of publication: 2006
• Journal volume: 62
• Journal issue: Pt 5
• Pages of publication: 365 - 378
• a: 9.037 ± 0.006 Å
• b: 8.906 ± 0.005 Å
• c: 8.759 ± 0.005 Å
• α: 90°
• β: 110.93 ± 0.09°
• γ: 90°
• Cell volume: 658.4 ± 0.8 ų
• Cell temperature: 120 ± 5 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.813
• Diffraction radiation wavelength: 0.8308 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No