Information card for entry 7228777

Structure parameters

• Chemical name: EK-A-Azl (2-pyridyl)-CONH-N=CH-(3-pyridyl), HOOC-(CH2)7-COOH
• Formula: C21 H26 N4 O5
• Calculated formula: C21 H26 N4 O5
• SMILES: n1c(cccc1)C(=O)N/N=C/c1cnccc1.C(=O)(O)CCCCCCCC(=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: 8.5041 ± 0.0012 Å
• b: 9.6723 ± 0.0014 Å
• c: 14.013 ± 0.002 Å
• α: 80.742 ± 0.006°
• β: 81.368 ± 0.006°
• γ: 68.77 ± 0.005°
• Cell volume: 1055.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No