Information card for entry 7228773

Structure parameters

• Chemical name: EK-B-Glu (3-pyridyl)-CONH-N=CH-(4-pyridyl), HOOC-(CH2)3-COOH dihydrate
• Formula: C17 H22 N4 O7
• Calculated formula: C17 H22 N4 O7
• SMILES: O.O.n1cc(ccc1)C(=O)N/N=C/c1ccncc1.C(=O)(O)CCCC(=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: 10.9929 ± 0.001 Å
• b: 11.4742 ± 0.001 Å
• c: 16.1087 ± 0.0014 Å
• α: 102.095 ± 0.003°
• β: 108.567 ± 0.004°
• γ: 95.615 ± 0.003°
• Cell volume: 1853.4 ± 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: 0.0966
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No