Information card for entry 1546574

Structure parameters

• Formula: C12 H11 N5
• Calculated formula: C12 H11 N5
• SMILES: c1(n(ccn1)Cc1ccncc1)c1ncc[nH]1
• 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: 7.49 ± 0.003 Å
• b: 9.841 ± 0.004 Å
• c: 15.253 ± 0.005 Å
• α: 90°
• β: 99.072 ± 0.017°
• γ: 90°
• Cell volume: 1110.2 ± 0.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No