Information card for entry 4316773

Structure parameters

• Formula: C16 H15 N2 Na3 O9 P2
• Calculated formula: C16 H15 N2 Na3 O9 P2
• SMILES: C(c1nc2c(o1)cccc2)P([O-])(=O)[O-].[Na+].[O-]P(=O)(Cc2oc3c(cccc3)n2)O.[Na+].O.[Na+]
• 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: 16.9793 ± 0.0009 Å
• b: 5.4083 ± 0.0003 Å
• c: 21.6282 ± 0.0012 Å
• α: 90°
• β: 98.723 ± 0.003°
• γ: 90°
• Cell volume: 1963.13 ± 0.19 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No