Information card for entry 1546579

Structure parameters

• Chemical name: CG-P2-A3-D9 [N-(4-pyridylmethyl)-2,2-biimidazole]2, 1,4-diiodotetrafluorobenzene
• Formula: C31 H26 F4 I2 N10 O
• Calculated formula: C31 H26 F4 I2 N10 O
• SMILES: OC.Ic1c(c(c(I)c(c1F)F)F)F.n1ccc(cc1)Cn1c(ncc1)c1[nH]ccn1.n1(c(ncc1)c1[nH]ccn1)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: 13.4945 ± 0.0009 Å
• b: 14.8017 ± 0.001 Å
• c: 19.3714 ± 0.0013 Å
• α: 111.285 ± 0.002°
• β: 92.518 ± 0.002°
• γ: 112.668 ± 0.002°
• Cell volume: 3249.9 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No