Information card for entry 7208523

Structure parameters

• Chemical name: P9 2-amino-3,5-dibromopyrazine, 3,5-(NO2)2-PhCOOH
• Formula: C11 H7 Br2 N5 O6
• Calculated formula: C11 H7 Br2 N5 O6
• SMILES: Brc1nc(Br)c(nc1)N.c1(C(=O)O)cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Exploring the structural landscape of 2-aminopyrazines via co-crystallizations
• Authors of publication: Aakeröy, Christer B.; Chopade, Prashant D.; Ganser, Claudia; Rajbanshi, Arbin; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 5845
• a: 7.3153 ± 0.0003 Å
• b: 10.4607 ± 0.0004 Å
• c: 10.8371 ± 0.0004 Å
• α: 65.094 ± 0.002°
• β: 83.688 ± 0.002°
• γ: 89.742 ± 0.002°
• Cell volume: 746.8 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No