Information card for entry 4316770

Structure parameters

• Formula: C8 H8 N O4 P
• Calculated formula: C8 H8 N O4 P
• SMILES: P(=O)(O)(O)Cc1oc2ccccc2n1
• 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: 19.883 ± 0.002 Å
• b: 5.6194 ± 0.0006 Å
• c: 7.8141 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 873.07 ± 0.17 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No