Information card for entry 4507978

Structure parameters

• Chemical name: N-(2-chloroethyl)-2-nitroaniline
• Formula: C8 H9 Cl N2 O2
• Calculated formula: C8 H9 Cl N2 O2
• SMILES: O=N(=O)c1c(NCCCl)cccc1
• Title of publication: Crystal Structures and Density Functional Theory Calculations ofo- andp-Nitroaniline Derivatives: Combined Effect of Hydrogen Bonding and Aromatic Interactions on Dimerization Energy
• Authors of publication: Helttunen, Kaisa; Lehtovaara, Lauri; Häkkinen, Hannu; Nissinen, Maija
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3603
• a: 7.2248 ± 0.0001 Å
• b: 16.2084 ± 0.0002 Å
• c: 7.566 ± 0.0001 Å
• α: 90°
• β: 94.468 ± 0.0001°
• γ: 90°
• Cell volume: 883.3 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No