Information card for entry 2228125

Structure parameters

• Chemical name: 2-Chloroethyl 4-nitrobenzoate
• Formula: C9 H8 Cl N O4
• Calculated formula: C9 H8 Cl N O4
• SMILES: ClCCOC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: 2-Chloroethyl 4-nitrobenzoate
• Authors of publication: Wu, Hao; Xie, Min-Hao; Zou, Pei; Liu, Ya-Ling; He, Yong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2708
• a: 4.9404 ± 0.001 Å
• b: 21.618 ± 0.005 Å
• c: 18.325 ± 0.004 Å
• α: 90°
• β: 90.441 ± 0.003°
• γ: 90°
• Cell volume: 1957.1 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes