Information card for entry 4310094

Structure parameters

• Formula: C38 H80 N6 Na2 O12 Se4 Tl2
• Calculated formula: C38 H80 N6 Na2 O12 Se4 Tl2
• Title of publication: Syntheses; 77Se, 203Tl, and 205Tl NMR; and Theoretical Studies of the Tl2Se66-, Tl3Se65-, and Tl3Se75- Anions and the X-ray Crystal Structures of [2,2,2-crypt-Na]4[Tl4Se8].en and [2,2,2-crypt-Na]2[Tl2Se4]\ιnfty1.en
• Authors of publication: Ayaaz M. Pirani; Hélène P. A. Mercier; Reijo J. Suontamo; Gary J. Schrobilgen; David P. Santry; Horst Borrmann
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8770 - 8785
• a: 14.246 ± 0.003 Å
• b: 14.36 ± 0.003 Å
• c: 26.673 ± 0.005 Å
• α: 90°
• β: 99.87 ± 0.03°
• γ: 90°
• Cell volume: 5375.8 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.483
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No