Information card for entry 7228772

Structure parameters

• Chemical name: EK-A-Pim (2-pyridyl)-CONH-N=CH-(3-pyridyl), HOOC-(CH2)5-COOH
• Formula: C19 H22 N4 O5
• Calculated formula: C19 H22 N4 O5
• SMILES: n1c(cccc1)C(=O)NN=Cc1cnccc1.C(=O)(O)CCCCCC(=O)O
• Title of publication: Exploring binding preferences in co-crystals of conformationally flexible multitopic ligands
• Authors of publication: Krueger, Erika L.; Sinha, Abhijeet S.; Desper, John; Aakeröy, Christer B.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 5.5981 ± 0.0007 Å
• b: 45.389 ± 0.005 Å
• c: 7.3036 ± 0.0008 Å
• α: 90°
• β: 98.469 ± 0.005°
• γ: 90°
• Cell volume: 1835.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0774
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No