Information card for entry 7050269

Structure parameters

• Common name: 1:1 co-crystal of urea:phosphoric acid
• Formula: C H7 N2 O5 P
• Calculated formula: C H7 N2 O5 P
• SMILES: P([O-])(=O)(O)O.OC(=[NH2+])N
• Title of publication: Imaging proton migration from X-rays and neutrons
• Authors of publication: Andrew Parkin; Suzanne M. Harte; Andrés E. Goeta; Chick C. Wilson
• Journal of publication: New J. Chem.
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 718 - 721
• a: 7.4613 ± 0.0003 Å
• b: 8.9753 ± 0.0004 Å
• c: 17.5018 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1172.05 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.03
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No