Information card for entry 4316772

Structure parameters

• Formula: C8 H9 N Na O5 P
• Calculated formula: C8 H9 N Na O5 P
• SMILES: [Na+].O.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: 4.8192 ± 0.0003 Å
• b: 14.0855 ± 0.0007 Å
• c: 15.6805 ± 0.0009 Å
• α: 80.514 ± 0.003°
• β: 81.492 ± 0.003°
• γ: 85.122 ± 0.003°
• Cell volume: 1036.29 ± 0.1 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No