Information card for entry 7209622

Structure parameters

• Formula: C23 H20 Br F2 I P
• Calculated formula: C23 H20 Br F2 I P
• Title of publication: Correlation between 13C chemical shifts and the halogen bonding environment in a series of solid para-diiodotetrafluorobenzene complexes
• Authors of publication: Viger-Gravel, Jasmine; Leclerc, Sophie; Korobkov, Ilia; Bryce, David L.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3168
• a: 10.8351 ± 0.0003 Å
• b: 11.8074 ± 0.0003 Å
• c: 17.0179 ± 0.0004 Å
• α: 90°
• β: 92.343 ± 0.001°
• γ: 90°
• Cell volume: 2175.35 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.019
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No