Information card for entry 7216145

Structure parameters

• Formula: C14 H28 Br4 N2 O
• Calculated formula: C14 H28 Br4 N2 O
• SMILES: BrC(Br)(Br)Br.[O-]C#N.[N+](CCC)(CCC)(CCC)CCC
• 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: 8.3579 ± 0.0005 Å
• b: 19.0038 ± 0.0011 Å
• c: 12.9329 ± 0.0007 Å
• α: 90°
• β: 98.504 ± 0.002°
• γ: 90°
• Cell volume: 2031.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.0283
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.284
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No