Information card for entry 7208515

Structure parameters

• Chemical name: P55 2-aminopyrazine, 3-NO2-PhCOOH
• Formula: C18 H15 N5 O8
• Calculated formula: C18 H15 N5 O8
• 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: 5.993 ± 0.001 Å
• b: 12.1894 ± 0.0018 Å
• c: 12.995 ± 0.002 Å
• α: 90°
• β: 98.803 ± 0.008°
• γ: 90°
• Cell volume: 938.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No