Information card for entry 7216147

Structure parameters

• Formula: C14 H28 Br3 N3 O3
• Calculated formula: C14 H28 Br3 N3 O3
• SMILES: BrC(Br)(Br)N(=O)=O.[N+](CCC)(CCC)(CCC)CCC.[O-]C#N
• 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: 8.3003 ± 0.0004 Å
• b: 18.9573 ± 0.001 Å
• c: 12.948 ± 0.0006 Å
• α: 90°
• β: 98.635 ± 0.002°
• γ: 90°
• Cell volume: 2014.29 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0291
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No