Information card for entry 7206359

Structure parameters

• Formula: C13 H15 N3 O5
• Calculated formula: C13 H15 N3 O5
• SMILES: O=C([O-])c1[nH]nc(c1)C(=O)O.O(c1c([NH3+])cccc1)CC
• Title of publication: Exceptions to the rule: new hydrogen-bonded networks from an old reliable
• Authors of publication: Ugono, Onome; Rath, Nigam P.; Beatty, Alicia M.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 753
• a: 8.6311 ± 0.0005 Å
• b: 8.7661 ± 0.0005 Å
• c: 10.5768 ± 0.0007 Å
• α: 66.499 ± 0.003°
• β: 79.521 ± 0.003°
• γ: 62.868 ± 0.002°
• Cell volume: 653.12 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No