Information card for entry 4084224

Structure parameters

• Formula: C16 H24 I K N4 O6 Te
• Calculated formula: C16 H24 I K N4 O6 Te
• SMILES: [I-].[Te]1N=C(C(=N1)C#N)C#N.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• Title of publication: Coordination of Halide and Chalcogenolate Anions to Heavier 1,2,5-Chalcogenadiazoles: Experiment and Theory
• Authors of publication: Semenov, Nikolay A.; Lonchakov, Anton V.; Pushkarevsky, Nikolay A.; Suturina, Elizaveta A.; Korolev, Valery V.; Lork, Enno; Vasiliev, Vladimir G.; Konchenko, Sergey N.; Beckmann, Jens; Gritsan, Nina P.; Zibarev, Andrey V.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 16
• Pages of publication: 4302
• a: 9.4 ± 0.002 Å
• b: 26.632 ± 0.005 Å
• c: 10.55 ± 0.002 Å
• α: 90°
• β: 112.15 ± 0.02°
• γ: 90°
• Cell volume: 2446.2 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.094
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No