Information card for entry 4310093

Structure parameters

• Formula: C74 H152 N10 Na4 O24 Se8 Tl4
• Calculated formula: C74 H152 N10 Na4 O24 Se8 Tl4
• SMILES: [Na]1234567[O]8CC[O]1CC[N]21CC[O]3CC[O]4CC[N]5(CC8)CC[O]6CC[O]7CC1.[Na]1234567[O]8CC[O]1CC[N]21CC[O]3CC[O]4CC[N]5(CC8)CC[O]6CC[O]7CC1.[Se]1[Tl]([Se][Tl]21[Se][Tl]1([Se][Tl]([Se])[Se]1)[Se]2)[Se].NCCN.[Na]1234567[O]8CC[O]1CC[N]21CC[O]3CC[O]4CC[N]5(CC8)CC[O]6CC[O]7CC1.[Na]1234567[O]8CC[O]1CC[N]21CC[O]3CC[O]4CC[N]5(CC8)CC[O]6CC[O]7CC1
• 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: 14.768 ± 0.003 Å
• b: 16.635 ± 0.003 Å
• c: 21.254 ± 0.004 Å
• α: 90°
• β: 94.17 ± 0.03°
• γ: 90°
• Cell volume: 5207.6 ± 1.7 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 7
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for all reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0394
• Goodness-of-fit parameter for all reflections: 0.86
• Goodness-of-fit parameter for significantly intense reflections: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No