Information card for entry 2003459

Structure parameters

• Chemical name: Sodium 6-Amino-5-(2-carboxyphenyl)azouracil Heptahydrate
• Formula: C11 H22 N5 Na O11
• Calculated formula: C11 H22 N5 Na O11
• SMILES: C1(=O)N=C(C(=N\Nc2c(cccc2)C(=O)[O-])\C(=O)N1)N.O.O.O.O.[Na+].O.O.O
• Title of publication: Heptahydrated Monosodium Salt of 6-Amino-5-(2-carboxyphenyl)azouracil
• Authors of publication: Kivekäs, R.; Pajunen, A.; Colacio, E.; Dominquez-Vera, J. M.; Romerosa, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 939 - 942
• a: 6.646 ± 0.003 Å
• b: 20.599 ± 0.006 Å
• c: 13.458 ± 0.005 Å
• α: 90°
• β: 90.61 ± 0.05°
• γ: 90°
• Cell volume: 1842.3 ± 1.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for all reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.061
• Goodness-of-fit parameter for all reflections: 1.421
• Goodness-of-fit parameter for significantly intense reflections: 1.421
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No