Information card for entry 7228770

Structure parameters

• Chemical name: EK-B-Mal (3-pyridyl)-CONH-N=CH-(4-pyridyl), HOOC-(CH2)-COOH
• Formula: C15 H14 N4 O5
• Calculated formula: C15 H14 N4 O5
• 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: 7.029 ± 0.001 Å
• b: 10.5537 ± 0.0015 Å
• c: 10.8826 ± 0.0015 Å
• α: 73.431 ± 0.005°
• β: 76.424 ± 0.005°
• γ: 71.357 ± 0.005°
• Cell volume: 723.95 ± 0.18 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: 0.0638
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No