Information card for entry 1546566

Structure parameters

• Formula: C18 H21 N5 O4
• Calculated formula: C18 H21 N5 O4
• SMILES: OC(=O)CCCCC(=O)O.n1(c(ncc1)c1ncc[nH]1)Cc1ccncc1
• Title of publication: Competition and selectivity in supramolecular synthesis: structural landscape around 1-(pyridylmethyl)-2,2′-biimidazoles
• Authors of publication: Gunawardana, C. A.; Desper, J.; Sinha, A. S.; Ðaković, M.; Aakeröy, C. B.
• Journal of publication: Faraday Discuss.
• Year of publication: 2017
• a: 17.295 ± 0.002 Å
• b: 4.8014 ± 0.0007 Å
• c: 21.977 ± 0.003 Å
• α: 90°
• β: 90.912 ± 0.011°
• γ: 90°
• Cell volume: 1824.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No