Information card for entry 2228465

Structure parameters

• Chemical name: 1-[2-(2-Bromophenyl)ethyl]-4-chloro-2-nitrobenzene
• Formula: C14 H11 Br Cl N O2
• Calculated formula: C14 H11 Br Cl N O2
• SMILES: Brc1c(cccc1)CCc1c(N(=O)=O)cc(Cl)cc1
• Title of publication: 1-[2-(2-Bromophenyl)ethyl]-4-chloro-2-nitrobenzene
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Siddegowda, M. S.; Yathirajan, H. S.; Ramesha, A. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3358
• a: 15.7756 ± 0.0004 Å
• b: 7.3795 ± 0.0002 Å
• c: 11.5236 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1341.53 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes