Information card for entry 4316771

Structure parameters

• Formula: C8 H13 N2 O5 P
• Calculated formula: C8 H13 N2 O5 P
• SMILES: P(=O)(O)([O-])CC(=O)Nc1c(O)cccc1.[NH4+]
• Title of publication: Synthesis and Reactivity of (Benzoxazol-2-ylmethyl)phosphonic Acid
• Authors of publication: Sylvie Pailloux; Cornel Edicome Shirima; Karen Ann Smith; Eileen N. Duesler; Robert T. Paine; Neil J. Williams; Robert D. Hancock
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9369 - 9379
• a: 19.8602 ± 0.0009 Å
• b: 7.1524 ± 0.0003 Å
• c: 8.1497 ± 0.0003 Å
• α: 90°
• β: 97.563 ± 0.002°
• γ: 90°
• Cell volume: 1147.58 ± 0.08 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No