Information card for entry 1546565

Structure parameters

• Chemical name: CG-P2-A3-D7 [N-(4-pyridylmethyl)-2,2-biimidazole]2, 1,2-diiodotetrafluorobenzene
• Formula: C30 H22 F4 I2 N10
• Calculated formula: C30 H22 F4 I2 N10
• SMILES: Ic1c(I)c(F)c(F)c(F)c1F.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: 17.386 ± 0.002 Å
• b: 19.378 ± 0.003 Å
• c: 19.435 ± 0.003 Å
• α: 92.996 ± 0.005°
• β: 106.71 ± 0.005°
• γ: 106.56 ± 0.004°
• Cell volume: 5946.6 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No