Information card for entry 7212759

Structure parameters

• Chemical name: (N-5-bromo-2-pyridyl)-propionamide)2, octanedioic acid
• Formula: C24 H32 Br2 N4 O6
• Calculated formula: C24 H32 Br2 N4 O6
• SMILES: Brc1ccc(nc1)NC(=O)CC.C(=O)(O)CCCCCCC(=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: 5.3172 ± 0.0002 Å
• b: 8.6548 ± 0.0003 Å
• c: 14.9927 ± 0.0006 Å
• α: 101.97 ± 0.002°
• β: 93.037 ± 0.002°
• γ: 100.816 ± 0.002°
• Cell volume: 659.92 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0283
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No