Information card for entry 1546571

Structure parameters

• Formula: C20 H25 N5 O4
• Calculated formula: C20 H25 N5 O4
• SMILES: c1([nH+]ccn1Cc1ncccc1)c1[nH]ccn1.[O-]C(=O)CCCCCCC(=O)O
• 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: 5.1948 ± 0.0002 Å
• b: 10.8967 ± 0.0003 Å
• c: 18.2317 ± 0.0006 Å
• α: 105.579 ± 0.001°
• β: 95.607 ± 0.001°
• γ: 100.104 ± 0.001°
• Cell volume: 967.21 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No