Information card for entry 7209620

Structure parameters

• Formula: C22 H36 Br F4 I2 N
• Calculated formula: C22 H36 Br F4 I2 N
• 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: 48.3095 ± 0.001 Å
• b: 8.7022 ± 0.0002 Å
• c: 13.6477 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5737.5 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No