Information card for entry 7228778

Structure parameters

• Chemical name: EK-C-Seb (3-pyridyl)-CONH-N=CH-(3-pyridyl), HOOCH-(CH2)8-COOH hydrate
• Formula: C22 H30 N4 O6
• Calculated formula: C22 H30 N4 O6
• 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: 6.9504 ± 0.001 Å
• b: 14.17 ± 0.002 Å
• c: 23.788 ± 0.003 Å
• α: 79.555 ± 0.009°
• β: 84.61 ± 0.008°
• γ: 89.821 ± 0.009°
• Cell volume: 2293.6 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1049
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2234
• Weighted residual factors for all reflections included in the refinement: 0.2466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.447
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No