Information card for entry 4112421

Structure parameters

• Chemical name: pentaerythritol-tetrakis(2,3,5,6-tetrafluoro-4iodophenyl)ether. trans-1,2-(4-pyridyl)ethylene
• Formula: C53 H28 F16 I4 N4 O4
• Calculated formula: C53 H28 F16 I4 N4 O4
• 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: 12.9 ± 0.002 Å
• b: 10.3505 ± 0.0017 Å
• c: 20.172 ± 0.003 Å
• α: 90°
• β: 97.446 ± 0.002°
• γ: 90°
• Cell volume: 2670.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No