Information card for entry 7228771

Structure parameters

• Chemical name: EK-A-Adp [2-pyridyl-CONH-N=CH-(3-pyridyl)]2, HOOC-(CH2)4-COOH
• Formula: C30 H30 N8 O6
• Calculated formula: C30 H30 N8 O6
• SMILES: c1(ccccn1)C(=O)N/N=C/c1cnccc1.C(=O)(O)CCCCC(=O)O.c1(ccccn1)C(=O)N/N=C/c1cnccc1
• 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: 5.966 ± 0.0005 Å
• b: 7.2613 ± 0.0006 Å
• c: 16.896 ± 0.0014 Å
• α: 89.858 ± 0.002°
• β: 80.013 ± 0.003°
• γ: 79.638 ± 0.002°
• Cell volume: 708.79 ± 0.1 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: 0.0476
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No