Information card for entry 2225209

Structure parameters

• Chemical name: 1-Chloromethyl-3-nitrobenzene
• Formula: C7 H6 Cl N O2
• Calculated formula: C7 H6 Cl N O2
• SMILES: ClCc1cc(N(=O)=O)ccc1
• Title of publication: 1-Chloromethyl-3-nitrobenzene
• Authors of publication: Abbasi, Muhammad Athar; Jahangir, Muhammad; Akkurt, Mehmet; Aziz-ur-Rehman; Khan, Islam Ullah; Sharif, Shahzad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o608
• a: 12.1219 ± 0.001 Å
• b: 4.5104 ± 0.0004 Å
• c: 15.1219 ± 0.0011 Å
• α: 90°
• β: 112.709 ± 0.002°
• γ: 90°
• Cell volume: 762.69 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes