Information card for entry 7212764

Structure parameters

• Chemical name: AR-1i-13 2-amino-3,5-dibromopyridine, fumaric acid
• Formula: C14 H12 Br4 N4 O4
• Calculated formula: C14 H12 Br4 N4 O4
• SMILES: Brc1cc(Br)c(nc1)N.C(=O)(/C=C/C(=O)O)O.Brc1cc(Br)c(nc1)N
• Title of publication: Mapping out the synthetic landscape for re-crystallization, co-crystallization and salt formation
• Authors of publication: Aakeröy, Christer B.; Rajbanshi, Arbin; Li, Z. Jane; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4231
• a: 14.0298 ± 0.001 Å
• b: 3.8527 ± 0.0003 Å
• c: 17.5918 ± 0.0013 Å
• α: 90°
• β: 102.337 ± 0.003°
• γ: 90°
• Cell volume: 928.92 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0268
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No