Information card for entry 7208516

Structure parameters

• Chemical name: D3 2-aminopyrazine, HOOC-(CH2)2-COOH
• Formula: C12 H16 N6 O4
• Calculated formula: C12 H16 N6 O4
• SMILES: c1(cnccn1)N.C(=O)(CCC(=O)O)O.c1(cnccn1)N
• 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: 5.3982 ± 0.0009 Å
• b: 19.505 ± 0.003 Å
• c: 6.9524 ± 0.0012 Å
• α: 90°
• β: 104.487 ± 0.01°
• γ: 90°
• Cell volume: 708.8 ± 0.2 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: 0.2198
• Residual factor for significantly intense reflections: 0.1548
• Weighted residual factors for significantly intense reflections: 0.2756
• Weighted residual factors for all reflections included in the refinement: 0.2946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.486
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No