Information card for entry 4112422

Structure parameters

• Chemical name: pentaerythritol-tetrakis(2,3,5,6-tetrafluoro-4iodophenyl)ether. 1,2-diaminoethane
• Formula: C33 H24 F16 I4 N4 O4
• Calculated formula: C33 H16 F16 I4 N4 O4
• SMILES: C(COc1c(F)c(F)c(I)c(F)c1F)(COc1c(c(c(c(c1F)F)I)F)F)(COc1c(c(c(c(c1F)F)I)F)F)COc1c(F)c(F)c(I)c(F)c1F.NCCN.NCCN
• Title of publication: Halogen Bonding and π...π Stacking Control Reactivity in the Solid State
• Authors of publication: Tullio Caronna; Rosalba Liantonio; Thomas A. Logothetis; Pierangelo Metrangolo; Tullio Pilati; Giuseppe Resnati
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4500 - 4501
• a: 22.805 ± 0.005 Å
• b: 15.455 ± 0.003 Å
• c: 15.417 ± 0.003 Å
• α: 90°
• β: 129.68 ± 0.03°
• γ: 90°
• Cell volume: 4182 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No