Information card for entry 2015784

Structure parameters

• Common name: ortho-chloronitrobenzene
• Chemical name: 1-chloro,2-nitrobenzene
• Formula: C6 H4 Cl N O2
• Calculated formula: C6 H4 Cl N O2
• SMILES: Clc1c(N(=O)=O)cccc1
• Title of publication: 1-Chloro-2-nitrobenzene: N—O···Cl halogen bonds and aromatic π‒π stacking, and thermal vibrations in the vicinity of the melting point
• Authors of publication: Mossakowska, Izabella; Wójcik, Grażyna
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o123 - o125
• a: 3.821 ± 0.001 Å
• b: 11.725 ± 0.002 Å
• c: 15.118 ± 0.003 Å
• α: 90°
• β: 96.55 ± 0.03°
• γ: 90°
• Cell volume: 672.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0867
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes