Information card for entry 4503060

Structure parameters

• Chemical name: 1-nitro-3,4-dichlorobenzene
• Formula: C6 H3 Cl2 N O2
• Calculated formula: C6 H3 Cl2 N O2
• SMILES: c1(N(=O)=O)cc(Cl)c(Cl)cc1
• Title of publication: A Systematic Experimental and Theoretical Study of the Crystalline State of Six Chloronitrobenzenes
• Authors of publication: Barnett, Sarah A.; Johnston, Andrea; Florence, Alastair J.; Price, Sarah L.; Tocher, Derek A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 24
• a: 27.9342 ± 0.0019 Å
• b: 27.9342 ± 0.0019 Å
• c: 3.7655 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2938.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No