Information card for entry 7125664

Structure parameters

• Formula: C50 H76 K2 N6 O14 Te3
• Calculated formula: C50 H76 K2 N6 O14 Te3
• Title of publication: Bis(2,1,3-benzotelluradiazolidyl)2,1,3-benzotelluradiazole: a pair of radical anions coupled by TeN chalcogen bonding.
• Authors of publication: Puskarevsky, Nikolay A.; Smolentsev, Anton I.; Dmitriev, Alexey A.; Vargas-Baca, Ignacio; Gritsan, Nina P.; Beckmann, Jens; Zibarev, Andrey V.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 1113 - 1116
• a: 24.4967 ± 0.0008 Å
• b: 14.9469 ± 0.0005 Å
• c: 32.9263 ± 0.0009 Å
• α: 90°
• β: 95.346 ± 0.001°
• γ: 90°
• Cell volume: 12003.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No