Information card for entry 7212762

Structure parameters

• Chemical name: AR-BI-C4 N-(5-bromo-2-pyridyl)propionamide, HOOC-(CH2)8-COOH
• Formula: C26 H36 Br2 N4 O6
• Calculated formula: C26 H36 Br2 N4 O6
• SMILES: Brc1cnc(cc1)NC(=O)CC.C(=O)(CCCCCCCCC(=O)O)O.Brc1ccc(nc1)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: 5.1849 ± 0.0004 Å
• b: 11.4665 ± 0.0008 Å
• c: 12.487 ± 0.0009 Å
• α: 71.293 ± 0.002°
• β: 81.204 ± 0.002°
• γ: 88.593 ± 0.002°
• Cell volume: 694.66 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No