Information card for entry 2220348

Structure parameters

• Formula: C10 H7 Cl N2 O
• Calculated formula: C10 H7 Cl N2 O
• SMILES: ClCCOc1ccc(c(c1)C#N)C#N
• Title of publication: 4-(2-Chloroethoxy)phthalonitrile
• Authors of publication: Huang, Xin; Li, Mingfu; Lin, Xiangmei; Chen, Hongjun; Zhu, Shuifang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2337
• a: 4.9021 ± 0.0008 Å
• b: 19.014 ± 0.003 Å
• c: 10.64 ± 0.003 Å
• α: 90°
• β: 97.123 ± 0.018°
• γ: 90°
• Cell volume: 984.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1191
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.2404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes