Information card for entry 7208521

Structure parameters

• Chemical name: P13 2,6-Br2-3-NH2-pyrazine, 2,5-(HO)2-PhCOOH
• Formula: C11 H9 Br2 N3 O4
• Calculated formula: C11 H9 Br2 N3 O4
• 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: 6.8754 ± 0.0007 Å
• b: 7.1197 ± 0.0007 Å
• c: 13.8665 ± 0.0014 Å
• α: 87.951 ± 0.003°
• β: 86.435 ± 0.003°
• γ: 72.915 ± 0.004°
• Cell volume: 647.46 ± 0.11 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: 0.0602
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No