Information card for entry 7229201

Structure parameters

• Formula: C12 H16 Br8 N2 Te
• Calculated formula: C12 H16 Br8 N2 Te
• SMILES: c1[n+](C)cccc1.Br[Te](Br)(Br)(Br)([Br-])[Br-].BrBr.c1cccc[n+]1C
• Title of publication: One-dimensional polymeric polybromotellurates (IV): structural and theoretical insights into halogen···halogen contacts
• Authors of publication: Usoltsev, Andrey N.; Adonin, Sergey A.; Novikov, Alexander S.; Samsonenko, Denis G.; Sokolov, Maksim Nailyevich; Fedin, Vladimir P.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.46401 ± 0.00016 Å
• b: 9.46401 ± 0.00016 Å
• c: 25.7682 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2307.99 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections included in the refinement: 0.0346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No