Information card for entry 7052510

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.O=C(N)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: 7.4904 ± 0.0006 Å
• b: 9.0176 ± 0.0007 Å
• c: 17.7254 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1197.27 ± 0.17 ų
• Cell temperature: 350 ± 2 K
• Ambient diffraction temperature: 350 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No