Information card for entry 7208522

Structure parameters

• Chemical name: AR-cc-2c-10 2,6-dibromo-3-aminopyrazine, F5-PhCOOH
• Formula: C11 H4 Br2 F5 N3 O2
• Calculated formula: C11 H4 Br2 F5 N3 O2
• SMILES: Brc1c(ncc(Br)n1)N.c1(C(=O)O)c(F)c(F)c(F)c(F)c1F
• 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: 15.5511 ± 0.0006 Å
• b: 5.8057 ± 0.0002 Å
• c: 16.0859 ± 0.0006 Å
• α: 90°
• β: 111.075 ± 0.001°
• γ: 90°
• Cell volume: 1355.17 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No