Information card for entry 2203324

Structure parameters

• Common name: Dimethyl 4-bromo-1-methyl-3,5-pyrazoledicarboxylate
• Chemical name: Dimethyl 4-bromo-1-methyl-3,5-pyrazoledicarboxylate
• Formula: C8 H9 Br N2 O4
• Calculated formula: C8 H9 Br N2 O4
• Title of publication: Dimethyl 4-bromo-1-methyl-3,5-pyrazoledicarboxylate
• Authors of publication: Huo, Fangjun; Guo, Wei; Yin, Caixia; Yang, Pin; Xia, Chizhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o416 - o418
• a: 9.4076 ± 0.0012 Å
• b: 6.8574 ± 0.0009 Å
• c: 16.242 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1047.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes