Information card for entry 7214311

Structure parameters

• Formula: C11 H16 Br3 N3 O2
• Calculated formula: C11 H16 Br3 N3 O2
• SMILES: BrC(Br)(Br)N(=O)=O.N(c1ccc(N(C)C)cc1)(C)C
• Title of publication: Halogen bond-assisted electron transfer reactions of aliphatic bromosubstituted electrophiles.
• Authors of publication: Rosokha, Sergiy V.; Vinakos, Michael K.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 1809 - 1813
• a: 5.8059 ± 0.0002 Å
• b: 19.4214 ± 0.0008 Å
• c: 13.5907 ± 0.0006 Å
• α: 90°
• β: 96.284 ± 0.002°
• γ: 90°
• Cell volume: 1523.26 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.032
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No