Information card for entry 7212760

Structure parameters

• Chemical name: AR-1c-aa13 [N-(5-bromo-2-pyridyl)propionamide]2, fumaric acid
• Formula: C20 H22 Br2 N4 O6
• Calculated formula: C20 H22 Br2 N4 O6
• SMILES: Brc1cnc(cc1)NC(=O)CC.C(=O)(/C=C/C(=O)O)O.Brc1cnc(cc1)NC(=O)CC
• 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: 4.8333 ± 0.0003 Å
• b: 9.5923 ± 0.0005 Å
• c: 23.7901 ± 0.0012 Å
• α: 90°
• β: 90.961 ± 0.002°
• γ: 90°
• Cell volume: 1102.81 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No