Information card for entry 2240129

Structure parameters

• Chemical name: <i>N</i>-(2-Hydroxyethyl)-5-nitroisophthalamic acid monohydrate
• Formula: C10 H12 N2 O7
• Calculated formula: C10 H12 N2 O7
• SMILES: O=C(NCCO)c1cc(N(=O)=O)cc(C(=O)O)c1.O
• Title of publication: Crystal structure of <i>N</i>-(2-hydroxyethyl)-5-nitroisophthalamic acid monohydrate
• Authors of publication: Zou, Pei; Wang, Hong-Yong; Luo, Shi-Neng; Liu, Ya-Ling; Shen, Yong-Jia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1205 - o1206
• a: 6.449 ± 0.003 Å
• b: 8.67 ± 0.005 Å
• c: 11.051 ± 0.006 Å
• α: 106.581 ± 0.008°
• β: 101.466 ± 0.009°
• γ: 93.692 ± 0.004°
• Cell volume: 575.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0608
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes