Information card for entry 1545579

Structure parameters

• Formula: C18 H24 Br12 N6 O4
• Calculated formula: C18 H24 Br12 N6 O4
• SMILES: BrC(Br)(Br)C(=O)N.BrC(Br)(Br)C(=O)N.BrC(Br)(Br)C(=O)N.BrC(Br)(Br)C(=O)N.N(c1ccc(N(C)C)cc1)(C)C
• Title of publication: Electron-transfer reactions of halogenated electrophiles: a different look into the nature of halogen bonding
• Authors of publication: Rosokha, Sergiy V.
• Journal of publication: Faraday Discussions
• Year of publication: 2017
• Journal volume: 203
• Pages of publication: 315 - 332
• a: 14.0422 ± 0.0003 Å
• b: 5.9462 ± 0.0001 Å
• c: 20.4996 ± 0.0004 Å
• α: 90°
• β: 93.4347 ± 0.0011°
• γ: 90°
• Cell volume: 1708.6 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No