Information card for entry 8103235

Structure parameters

• Common name: 4-Nitrobenzyl chloride
• Chemical name: 1-Chloromethyl-nitrobenzene
• Formula: C7 H6 Cl N O2
• Calculated formula: C7 H6 Cl N O2
• SMILES: ClCc1ccc(N(=O)=O)cc1
• Title of publication: Refinement of the crystal structure of 1-chloro-methylnitrobenzene, C7H6ClNO2, at 200 K
• Authors of publication: Richard Betz; Michael Britten-Kelly; Cedric McCleland; Eric Hosten
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 583
• a: 4.7452 ± 0.0017 Å
• b: 6.412 ± 0.003 Å
• c: 24.781 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 754 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No