Information card for entry 7212757

Structure parameters

• Chemical name: ARcc-1a-aa5 2-amino-5-bromopyridine, 4-nitrobenzoic acid
• Formula: C12 H10 Br N3 O4
• Calculated formula: C12 H10 Br N3 O4
• SMILES: Brc1ccc([nH+]c1)N.c1(C(=O)[O-])ccc(N(=O)=O)cc1
• 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: 7.9727 ± 0.0005 Å
• b: 6.2956 ± 0.0004 Å
• c: 24.6286 ± 0.0015 Å
• α: 90°
• β: 90.58 ± 0.004°
• γ: 90°
• Cell volume: 1236.12 ± 0.13 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: 0.0562
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No