Information card for entry 7212763

Structure parameters

• Chemical name: AR-1i-9 2-amino-3,5-dibromopyridine, 3,5-dinitrobenzoic acid
• Formula: C12 H8 Br2 N4 O6
• Calculated formula: C12 H8 Br2 N4 O6
• SMILES: Brc1c(ncc(Br)c1)N.c1(C(=O)O)cc(N(=O)=O)cc(N(=O)=O)c1
• 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: 7.3849 ± 0.0005 Å
• b: 31.34 ± 0.002 Å
• c: 13.3082 ± 0.0009 Å
• α: 90°
• β: 90.344 ± 0.003°
• γ: 90°
• Cell volume: 3080 ± 0.4 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: 0.0556
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No