Information card for entry 2312153

Structure parameters

• Chemical name: 1,2,5-Tellurodiazole-3,4-dicarbonitrile tetraphenylphosphonium chloride
• Formula: C28 H20 Cl N4 P Te
• Calculated formula: C28 H20 Cl N4 P Te
• Title of publication: ⁷⁷Se and ¹²⁵Te solid-state NMR and X-ray diffraction structural study of chalcogen-bonded 3,4-dicyano-1,2,5-chalcogenodiazole cocrystals.
• Authors of publication: Nag, Tamali; Ovens, Jeffrey S.; Bryce, David L.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2022
• Journal volume: 78
• Journal issue: Pt 10
• Pages of publication: 517 - 523
• a: 18.2538 ± 0.0005 Å
• b: 7.3008 ± 0.0002 Å
• c: 20.0497 ± 0.0005 Å
• α: 90°
• β: 106.867 ± 0.002°
• γ: 90°
• Cell volume: 2557.02 ± 0.12 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 6
• 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: 0.0389
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes