Information card for entry 2108488

Structure parameters

• Formula: C12 H14 N2 O5
• Calculated formula: C12 H14 N2 O5
• SMILES: OC(=O)c1ccc(N(=O)=O)cc1.O=C1N(CCC1)C
• Title of publication: Insight into the role of pre-assembly and desolvation in crystal nucleation: a case of <i>p</i>-nitrobenzoic acid
• Authors of publication: Zong, Shuyi; Wang, Jingkang; Wu, Hao; Liu, Qi; Hao, Yunhui; Huang, Xin; Wu, Dehui; Zhou, Guanchen; Hao, Hongxun
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• a: 7.1402 ± 0.0004 Å
• b: 7.5689 ± 0.0004 Å
• c: 11.9955 ± 0.0005 Å
• α: 98.844 ± 0.004°
• β: 102.693 ± 0.004°
• γ: 100.077 ± 0.005°
• Cell volume: 610.09 ± 0.06 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 160 ± 0.1 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: 0.0499
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes