Information card for entry 1546567

Structure parameters

• Formula: C12 H11 N5
• Calculated formula: C12 H11 N5
• SMILES: n1c([nH]cc1)c1n(ccn1)Cc1cnccc1
• 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: 5.493 ± 0.002 Å
• b: 10.339 ± 0.004 Å
• c: 10.611 ± 0.004 Å
• α: 112.83 ± 0.02°
• β: 99.24 ± 0.03°
• γ: 94.16 ± 0.03°
• Cell volume: 542.1 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2307
• Weighted residual factors for all reflections included in the refinement: 0.2587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No