Information card for entry 7208517

Structure parameters

• Chemical name: D8 2-aminopyrazine, HOOC-(CH2)3-COOH
• Formula: C9 H13 N3 O4
• Calculated formula: C9 H13 N3 O4
• SMILES: n1c(N)cncc1.C(=O)(O)CCCC(=O)O
• 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: 5.2487 ± 0.0003 Å
• b: 29.2633 ± 0.0018 Å
• c: 7.2357 ± 0.0005 Å
• α: 90°
• β: 104.958 ± 0.003°
• γ: 90°
• Cell volume: 1073.7 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0707
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No