Information card for entry 7028396

Structure parameters

• Formula: C20 H20 F10 I6 N2
• Calculated formula: C20 H20 F10 I6 N2
• SMILES: C(c1c(c(c(c(c1F)F)F)F)F)[N+](C)(C)CC[N+](Cc1c(c(c(c(c1F)F)F)F)F)(C)C.I[I-]I.I[I-]I
• Title of publication: Solid state anion-π interactions involving polyhalides.
• Authors of publication: Giese, Michael; Albrecht, Markus; Bohnen, Christian; Repenko, Tatjana; Valkonen, Arto; Rissanen, Kari
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 4
• Pages of publication: 1873 - 1880
• a: 13.7486 ± 0.0006 Å
• b: 8.7173 ± 0.0004 Å
• c: 13.7027 ± 0.0006 Å
• α: 90°
• β: 102.305 ± 0.002°
• γ: 90°
• Cell volume: 1604.55 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No