Information card for entry 2312154

Structure parameters

• Chemical name: 1,2,5-Tellurodiazole-3,4-dicarbonitrile tetraethylphosphonium chloride
• Formula: C12 H20 Cl N4 P Te
• Calculated formula: C12 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: 6.95 ± 0.0011 Å
• b: 9.5921 ± 0.0015 Å
• c: 13.604 ± 0.002 Å
• α: 102.427 ± 0.002°
• β: 101.89 ± 0.002°
• γ: 91.876 ± 0.002°
• Cell volume: 863.8 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes