Information card for entry 7228776

Structure parameters

• Chemical name: EK-D-Adp [(4-pyridyl)-CONH-N=CH-(2-pyridyl)]2, HOOC-(CH2)4-COOH dihydrate
• Formula: C30 H34 N8 O8
• Calculated formula: C30 H34 N8 O8
• SMILES: c1cc(ccn1)C(=O)N/N=C/c1ccccn1.C(=O)(CCCCC(=O)O)O.O.c1cc(ccn1)C(=O)N/N=C/c1ccccn1.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: 6.5986 ± 0.0006 Å
• b: 8.0173 ± 0.0008 Å
• c: 15.3396 ± 0.0014 Å
• α: 97.862 ± 0.004°
• β: 101.861 ± 0.003°
• γ: 104.541 ± 0.003°
• Cell volume: 753.39 ± 0.12 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: 0.0528
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No