Information card for entry 7208514

Structure parameters

• Chemical name: P54 2-aminopyrazine, 3,5-(NO2)2-PhCOOH
• Formula: C11 H9 N5 O6
• Calculated formula: C11 H9 N5 O6
• SMILES: [nH+]1c(N)cncc1.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: 7.6755 ± 0.0011 Å
• b: 8.8822 ± 0.0011 Å
• c: 9.6107 ± 0.0015 Å
• α: 84.645 ± 0.01°
• β: 82.063 ± 0.011°
• γ: 74.877 ± 0.01°
• Cell volume: 625.34 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2102
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2664
• Weighted residual factors for all reflections included in the refinement: 0.3508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No