Information card for entry 7208524

Structure parameters

• Chemical name: ARcc-2c-7 2-amino-3,5-dibromopyrazine, 2,6-difluorobenzoic acid
• Formula: C11 H7 Br2 F2 N3 O2
• Calculated formula: C11 H7 Br2 F2 N3 O2
• SMILES: Brc1c(ncc(Br)n1)N.c1(C(=O)O)c(F)cccc1F
• 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: 5.6663 ± 0.0005 Å
• b: 13.2299 ± 0.0011 Å
• c: 17.3426 ± 0.0014 Å
• α: 90°
• β: 93.911 ± 0.004°
• γ: 90°
• Cell volume: 1297.05 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No