Information card for entry 7229204

Structure parameters

• Formula: C12 H16 Br6 N2 Te
• Calculated formula: C12 H16 Br6 N2 Te
• SMILES: c1[nH+]ccc(c1)C.Br[Te](Br)(Br)(Br)([Br-])[Br-].c1cc(cc[nH+]1)C
• 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: 8.5539 ± 0.0004 Å
• b: 16.2583 ± 0.0008 Å
• c: 7.3347 ± 0.0003 Å
• α: 90°
• β: 93.656 ± 0.004°
• γ: 90°
• Cell volume: 1017.97 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.0344
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No