Information card for entry 1546572

Structure parameters

• Chemical name: CG-P2-A2-D10 N-(3-pyridylmethyl)-2,2-biimidazole, 1,3,5-F3-2,4,6-I3-benzene
• Formula: C18 H11 F3 I3 N5
• Calculated formula: C18 H11 F3 I3 N5
• SMILES: n1(c(ncc1)c1[nH]ccn1)Cc1cnccc1.c1(I)c(F)c(I)c(F)c(I)c1F
• 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: 16.0707 ± 0.0015 Å
• b: 9.0666 ± 0.0008 Å
• c: 14.861 ± 0.0014 Å
• α: 90°
• β: 107.218 ± 0.003°
• γ: 90°
• Cell volume: 2068.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No