Information card for entry 2233866

Structure parameters

• Chemical name: 1-Iodo-4-methoxy-2-nitrobenzene
• Formula: C7 H6 I N O3
• Calculated formula: C7 H6 I N O3
• SMILES: Ic1c(N(=O)=O)cc(OC)cc1
• Title of publication: 1-Iodo-4-methoxy-2-nitrobenzene
• Authors of publication: Wardell, James L.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o761
• a: 18.637 ± 0.0013 Å
• b: 11.6257 ± 0.0005 Å
• c: 7.474 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1619.38 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0166
• Residual factor for significantly intense reflections: 0.0139
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes