Information card for entry 2234437

Structure parameters

• Chemical name: 1-(3,3-Dichloroallyloxy)-2-nitrobenzene
• Formula: C9 H7 Cl2 N O3
• Calculated formula: C9 H7 Cl2 N O3
• SMILES: N(=O)(=O)c1ccccc1OCC=C(Cl)Cl
• Title of publication: 1-(3,3-Dichloroallyloxy)-2-nitrobenzene
• Authors of publication: Ren, Dong-mei; Wang, Yong-yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1049
• a: 4.021 ± 0.0008 Å
• b: 21.506 ± 0.004 Å
• c: 12.333 ± 0.003 Å
• α: 90°
• β: 96.41 ± 0.03°
• γ: 90°
• Cell volume: 1059.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0719
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes