Information card for entry 2311808

Structure parameters

• Chemical name: 2,4-Dimethyl-1-nitrobenzene
• Formula: C8 H9 N O2
• Calculated formula: C8 H9 N O2
• SMILES: O=N(=O)c1c(cc(cc1)C)C
• Title of publication: In-situ cryocrystallization of 1,2-dimethyl-3-nitrobenzene and 2,4-dimethyl-1-nitrobenzene.
• Authors of publication: Sparkes, Hazel A.; Sage, Henry J.; Yufit, Dmitry S.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 9
• Pages of publication: 872 - 875
• a: 11.693 ± 0.004 Å
• b: 9.738 ± 0.003 Å
• c: 7.018 ± 0.001 Å
• α: 90°
• β: 106.54 ± 0.02°
• γ: 90°
• Cell volume: 766 ± 0.4 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 4
• 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: 0.1588
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.2049
• Weighted residual factors for all reflections included in the refinement: 0.2648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No