Information card for entry 3500032

Structure parameters

• Common name: 3,5-Dinitrobenzyl chloride
• Chemical name: Benzene, 1-(chloromethyl)-3,5-dinitro-
• Formula: C7 H5 Cl N2 O4
• Calculated formula: C7 H5 Cl N2 O4
• SMILES: ClCc1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: 3,5-Dinitrobenzyl chloride
• Authors of publication: Thierry Maris
• Journal of publication: Personal communication to COD
• Year of publication: 2019
• a: 8.5171 ± 0.0005 Å
• b: 8.4949 ± 0.0005 Å
• c: 12.0795 ± 0.0007 Å
• α: 90°
• β: 106.13 ± 0.002°
• γ: 90°
• Cell volume: 839.57 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.028
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes