Information card for entry 7216148

Structure parameters

• Formula: C28 H58 Br3 N5 O S2
• Calculated formula: C28 H58 Br3 N5 O 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: 10.0945 ± 0.0003 Å
• b: 11.5019 ± 0.0004 Å
• c: 31.8838 ± 0.0011 Å
• α: 90°
• β: 98.4293 ± 0.0013°
• γ: 90°
• Cell volume: 3661.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 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: 0.0301
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No