Information card for entry 7028395

Structure parameters

• Formula: C32 H17 Br2 F10 I N2 O2
• Calculated formula: C32 H17 Br2 F10 I N2 O2
• SMILES: [I-](Br)Br.Fc1c(COc2cccc3ccc[nH+]c23)c(F)c(F)c(F)c1F.Fc1c(COc2cccc3cccnc23)c(F)c(F)c(F)c1F
• 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: 11.8915 ± 0.0003 Å
• b: 11.9676 ± 0.0004 Å
• c: 12.8426 ± 0.0004 Å
• α: 93.975 ± 0.002°
• β: 104.276 ± 0.003°
• γ: 104.76 ± 0.003°
• Cell volume: 1695.66 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No