Information card for entry 2103629

Structure parameters

• Common name: Urea-phosphoric acid
• Chemical name: Urea-phosphoric acid 1:1 complex
• Formula: C H7 N2 O5 P
• Calculated formula: C H7 N2 O5 P
• SMILES: P(=O)(O)(O)O.O=C(N)N
• Title of publication: Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)
• Authors of publication: Wilson, Chick C.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 435 - 439
• a: 17.621 Å
• b: 7.463 Å
• c: 8.972 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1179.87 ų
• Cell temperature: 315 ± 1 K
• Ambient diffraction temperature: 315 ± 1 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: 0.102
• Residual factor for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No