Information card for entry 2203712

Structure parameters

• Common name: tmeonitb
• Chemical name: 2,4,5-trimethoxy-1-nitrobenzene
• Formula: C9 H11 N O5
• Calculated formula: C9 H11 N O5
• SMILES: O(c1c(OC)cc(OC)c(N(=O)=O)c1)C
• Title of publication: 2,4,5-Trimethoxy-1-nitrobenzene: a structure in the rare space group <i>P</i>4~2~
• Authors of publication: Vande Velde, Christophe M. L.; Geise, Herman J.; Blockhuys, Frank
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o1031 - o1033
• a: 15.749 ± 0.009 Å
• b: 15.749 ± 0.007 Å
• c: 3.9 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 967.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 77
• Hermann-Mauguin space group symbol: P 42
• Hall space group symbol: P 4c
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes