Information card for entry 7216146

Structure parameters

• Formula: C27 H56 Br4 N4 S2
• Calculated formula: C27 H56 Br4 N4 S2
• Title of publication: Halogen bonding of electrophilic bromocarbons with pseudohalide anions.
• Authors of publication: Rosokha, Sergiy V.; Stern, Charlotte L.; Swartz, Alan; Stewart, Rory
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 25
• Pages of publication: 12968 - 12979
• a: 7.8335 ± 0.0005 Å
• b: 36.215 ± 0.002 Å
• c: 12.8318 ± 0.0008 Å
• α: 90°
• β: 91.767 ± 0.003°
• γ: 90°
• Cell volume: 3638.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.95 K
• Number of distinct elements: 5
• 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: 0.0974
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No